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H...O Interactions (h...o + interaction)

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Chemistry100%

Selected Abstracts

Concomitant polymorphism and conformational isomerism in 4-acetylresorcinol

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2009
Peter G. Jones
Two polymorphs of the title compound [systematic name: 1-(2,4-dihydroxyphenyl)ethanone], C8H8O3, were investigated. The known structure [designated (I-M); P21/c, Z = 4; previously investigated at room temperature by Robert, Moore, Eichhorn & Rillema (2007). Acta Cryst. E63, o4252] was redetermined at low temperature, and a new form [(I-O); P212121, Z = 12] was discovered in the same sample. In both forms, the molecules are planar (apart from the methyl H atoms) and they contain intramolecular O,H...O=C hydrogen bonds. In polymorph (I-M), molecules are linked into chains by a single intermolecular O,H...O hydrogen bond, and the chains are linked into sheets by two C,H...O hydrogen bonds. Three O,H...O hydrogen bonds link the molecules of polymorph (I-O) into chains and neighbouring chains are connected by one C,H...O interaction to form an offset layer structure. Two weak methyl C,H...O interactions link the layers. [source]

Adducts of bis(acetylacetonato)zinc(II) with 1,10-phenanthroline and 2,2,-bipyridine

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 3 2008
Sanjaya Brahma
In each of the zinc(II) complexes bis(acetylacetonato-,2O,O,)(1,10-phenanthroline-,2N,N,)zinc(II), [Zn(C5H7O2)2(C12H8N2)], (I), and bis(acetylacetonato-,2O,O,)(2,2,-bipyridine-,2N,N,)zinc(II), [Zn(C5H7O2)2(C10H8N2)], (II), the metal center has a distorted octahedral coordination geometry. Compound (I) has crystallographically imposed twofold symmetry, with Z, = 0.5. The presence of a rigid phenanthroline group precludes intramolecular hydrogen bonding, whereas the rather flexible bipyridyl ligand is twisted to form an intramolecular C,H...O interaction [the chelated bipyridyl ligand is nonplanar, with the pyridyl rings inclined at an angle of 13.4,(1)°]. The two metal complexes are linked by dissimilar C,H...O interactions into one-dimensional chains. The present study demonstrates the distinct effects of two commonly used ligands, viz. 1,10-phenanthroline and 2,2,-bipyridine, on the structures of metal complexes and their assembly. [source]

Sodium tris(glycinium) bis(hexafluorosilicate) glycine trisolvate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2007
Moolya B. Narayana
The title compound, Na+·3C2H6NO2+·2SiF62,·3C2H5NO2, arose from an unexpected reaction of glycine and HF with the glass container. It is an unusual hybrid organic,inorganic network built up from chains of vertex-sharing NaF4O2 and SiF6 octahedra. A pair of glycinium/glycine molecules bridges the chains into a sheet via a centrosymmetric O...H...O link. The other organic species interact with the network by an extensive N,H...F hydrogen-bond network, including bifurcated and trifurcated bonds. Finally, an extremely short C,H...O interaction (H...O = 2.25,Å) is seen in the crystal structure. The Na atom has site symmetry . [source]

Trans -cinnamic acid and coumarin-3-carboxylic acid: experimental charge-density studies to shed light on [2,+,2] cycloaddition reactions

ACTA CRYSTALLOGRAPHICA SECTION B, Issue 2 2009
Judith A. K. Howard
As part of an ongoing series of experimental charge-density investigations into the intra- and intermolecular interactions present in compounds which undergo solid-state [2,+,2] cycloaddition reactions, the charge-density analyses of trans -cinnamic acid and coumarin-3-carboxylic acid are reported. Thus, high-resolution single-crystal X-ray diffraction data were recorded at 100,K for trans -cinnamic acid (sin,,/,max = 1.03,Å,1) and coumarin-3-carboxylic acid (sin,,/,max = 1.19,Å,1). In addition to the anticipated O,H...O hydrogen bonds weak C,H...O interactions were identified in both structures along with very weak intermolecular interactions between pairs of molecules that undergo solid-state [2,+,2] cycloaddition reactions upon irradiation. [source]

Low-dimensional hydrogen-bonded structures in the 1:1 and 1:2 proton-transfer compounds of 4,5-dichlorophthalic acid with the aliphatic Lewis bases triethylamine, diethylamine, n -butylamine and piperidine

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2010
Graham Smith
The structures of the proton-transfer compounds of 4,5-dichlorophthalic acid (DCPA) with the aliphatic Lewis bases triethylamine, diethylamine, n -butylamine and piperidine, namely triethylaminium 2-carboxy-4,5-dichlorobenzoate, C6H16N+·C8H3Cl2O4,, (I), diethylaminium 2-carboxy-4,5-dichlorobenzoate, C4H12N+·C8H3Cl2O4,, (II), bis(butanaminium) 4,5-dichlorobenzene-1,2-dicarboxylate monohydrate, 2C4H12N+·C8H2Cl2O42,·H2O, (III), and bis(piperidinium) 4,5-dichlorobenzene-1,2-dicarboxylate monohydrate, 2C5H12N+·C8H2Cl2O42,·H2O, (IV), have been determined at 200,K. All compounds have hydrogen-bonding associations, giving discrete cation,anion units in (I) and linear chains in (II), while (III) and (IV) both have two-dimensional structures. In (I), a discrete cation,anion unit is formed through an asymmetric R12(4),N+,H...O2 hydrogen-bonding association, whereas in (II), chains are formed through linear N,H...O associations involving both aminium H-atom donors. In compounds (III) and (IV), the primary N,H...O-linked cation,anion units are extended into a two-dimensional sheet structure via amide,carboxyl N,H...O and amide,carbonyl N,H...O interactions. In the 1:1 salts (I) and (II), the hydrogen 4,5-dichlorophthalate anions are essentially planar with short intramolecular carboxyl,carboxyl O,H...O hydrogen bonds [O...O = 2.4223,(14) and 2.388,(2),Å, respectively]. This work provides a further example of the uncommon zero-dimensional hydrogen-bonded DCPA,Lewis base salt and the one-dimensional chain structure type, while even with the hydrate structures of the 1:2 salts with the primary and secondary amines, the low dimensionality generally associated with 1:1 DCPA salts is also found. [source]

4,4,-Bis(2,2,2-trifluoroethoxymethyl)-2,2,-bipyridine

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2010
Norman Lu
As part of a homologous series of novel polyfluorinated bipyridyl (bpy) ligands, the title compound, C16H14F6N2O2, contains the smallest fluorinated group, viz. CF3. The molecule resides on a crystallographic inversion centre at the mid-point of the pyridine Cipso,Cipso bond. Therefore, the bpy skeleton lies in an anti conformation to avoid repulsion between the two pyridyl N atoms. Weak intramolecular C,H...N and C,H...O interactions are observed, similar to those in related polyfluorinated bpy,metal complexes. A ,,, interaction is observed between the bpy rings of adjacent molecules and this is probably a primary driving force in crystallization. Weak intermolecular C,H...N hydrogen bonding is present between one of the CF3CH2, methylene H atoms and a pyridyl N atom related by translation along the [010] direction, in addition to weak benzyl-type C,H...F interactions to atoms of the terminal CF3 group. It is of note that the O,CH2CF3 bond is almost perpendicular to the bpy plane. [source]

Hydrogen-bonded supramolecular networks of N,N,-bis(4-pyridylmethyl)oxalamide and 4,4,-{[oxalylbis(azanediyl)]dimethylene}dipyridinium dinitrate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 5 2010
Gene-Hsiang Lee
The molecule of N,N,-bis(4-pyridylmethyl)oxalamide, C14H14N4O2, (I) or 4py-ox, has an inversion center in the middle of the oxalamide group. Adjacent molecules are then linked through intermolecular N,H...N and C,H...O hydrogen bonds, forming an extended supramolecular network. 4,4,-{[Oxalylbis(azanediyl)]dimethylene}dipyridinium dinitrate, C14H16N4O22+·2NO3,, (II), contains a diprotonated 4py-ox cation and two nitrate counter-anions. Each nitrate ion is hydrogen bonded to four 4py-ox cations via intermolecular N,H...O and C,H...O interactions. Adjacent 4py-ox cations are linked through weak C,H...O hydrogen bonding between an ,-pyridinium C atom and an oxalamide O atom, forming a two-dimensional extended supramolecular network. [source]

Three-dimensional supramolecular architecture in imidazolium hydrogen 2,3,5,6-tetrafluoroterephthalate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2010
Li-Li Yu
The asymmetric unit of the title salt formed between 2,3,5,6-tetrafluoroterephthalic acid (H2tfbdc) and imidazolium (ImH), C3H5N2+·C8HF4O4,, contains one Htfbdc, anion and one ImH2+ cation, joined by a classical N,H...O hydrogen bond. The acid and base subunits are further linked by N,H...O and O,H...O hydrogen bonds into infinite two-dimensional layers with R56(32) hydrogen-bond motifs. The resulting (4,4) network layers interpenetrate to produce an interlocked three-dimensional structure. The final three-dimensional supramolecular architecture is further stabilized by the linkages of two C,H...O interactions. [source]

Hydrogen-bonding controls the solid-state and enantiomeric comformations of the amino alcohol ligand 2-[(2-hydroxyethyl)amino]cyclohexanol

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2010
Alvaro S. de Sousa
The crystal structure of the title compound, C8H17NO2, consists of (R,R) and (S,S) enantiomeric pairs packed in adjacent double layers which are characterized by centrosymmetric hydrogen-bonded dimers, generated via N,H...O and O,H...O interactions, respectively. Intermolecular interactions, related to acceptor and donor molecule chirality, link the achiral double layers into tubular columns, which consist of a staggered hydrophilic inner core surrounded by a hydrophobic cycloalkyl outer surface and extend in the [011] direction. [source]

Hydrogen-bonded network structures in dipyridinium, bis(2-methylpyridinium), bis(3-methylpyridinium) and bis(4-methylpyridinium) dioxidobis(oxydiacetato)uranate(VI)

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 3 2010
Anders Lennartson
Four complexes containing the [UO2(oda)2]2, anion (oda is oxydiacetate) are reported, namely dipyridinium dioxidobis(oxydiacetato)uranate(VI), (C5H6N)2[U(C4H4O5)2O2], (I), bis(2-methylpyridinium) dioxidobis(oxydiacetato)uranate(VI), (C8H8N)2[U(C4H4O5)2O2], (II), bis(3-methylpyridinium) dioxidobis(oxydiacetato)uranate(VI), (C8H8N)2[U(C4H4O5)2O2], (III), and bis(4-methylpyridinium) dioxidobis(oxydiacetato)uranate(VI), (C8H8N)2[U(C4H4O5)2O2], (IV). The anions are achiral and are located on a mirror plane in (I) and on inversion centres in (II),(IV). The four complexes are assembled into three-dimensional structures via N,H...O and C,H...O interactions. Compounds (III) and (IV) are isomorphous; the [UO2(oda)2]2, anions form a porous matrix which is nearly identical in the two structures, and the cations are located in channels formed in this matrix. Compounds (I) and (II) are very different from (III) and (IV): (I) forms a layered structure, while (II) forms ribbons. [source]

A novel chelatofore functionalized spiropyran of the 2-oxaindane series

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2009
Antony O. Bulanov
A novel chelatofore functionalized spiropyran of the 2-oxaindane series, namely 8-formyl-7-hydroxy-3,,3,-dimethylspiro[2H -chromene-2,1,(3,H)-2-benzofuran], C19H16O4, is reported. In the crystalline state, dimers are formed as a result of the ,,, stacking of aromatic groups of the 2H -chromene part of the molecule and C,H...O interactions. The Cspiro,O bond length in the pyran ring is 1.4558,(10),Å, which is longer than or equal to the bond length in thermo- and photochromic 2-oxaindane spiropyrans synthesized previously, except for the 7,8-benzo/6-NO2 derivative, in which this bond length is 1.465,(2),Å. [source]

Asymmetric ruthenium-catalysed [2+2] cycloadditions between bicyclic alkenes and chiral aryl-substituted acetylenic acyl camphorsultam alkynes

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2009
Jordan D. Goodreid
The regio- and absolute stereochemistry of (7S)- N -[4-(3-thienyl)tricyclo[4.2.1.02,5]non-3-en-3-ylcarbonyl]-2,10-camphorsultam tetrahydrofuran hemisolvate, C24H29NO3S2·0.5C4H8O, and (7S)- N -[4-(4-tolyl)tricyclo[4.2.1.02,5]non-3-en-3-ylcarbonyl]-2,10-camphorsultam, C27H33NO3S, have been established. One contains a half-occupancy tetrahydrofuran solvent molecule located on a twofold axis and the other contains two crystallographically unique molecules which are nearly identical. The extended structures of both complexes can be explained via weak C,H...O interactions, which link the molecules together into two-dimensional sheets in the ab plane for the thienyl complex and ultimately into a three-dimensional structure for the tolyl derivative. The stereochemistry of both structures confirms that [2+2] cycloadditions of bicyclic alkenes and alkynes catalysed by ruthenium are exclusively exo. [source]

Hexane-1,6-diaminium chloride [hydrogen bis(chloroacetate)]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2009
Agnieszka Paul
In the structure of the title compound, C6H18N22+·H(C2H2ClO2)2,·Cl,, the hexane-1,6-diaminium dication is disordered over two sets of positions, with almost equal occupancies. Both alternative positions of the dication are in the fully extended conformation, situated on an inversion centre at (, , ). Two chloroacetic acid moieties, related by another centre of symmetry at (, , ), are connected by a very short symmetrical O...H...O hydrogen bond [O...O = 2.452,(2),Å], with the H atom at the centre of inversion. These two fragments thus effectively form the hydrogen bis(chloroacetate) monoanion, and the overall charge is balanced by an additional chloride anion which resides on a twofold axis. The ions form a layer structure, with alternating layers of dications and anions running along the [101] direction, linked via hydrogen bonds. There are two N,H...O interactions and two N,H...Cl, interactions. [source]

rac -5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine and rac -5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2009
Thanikasalam Kanagasabapathy
rac -5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, C26H27NOS, (I), and rac -5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, C13H17NOS, (II), are both characterized by a planar configuration around the heterocyclic N atom. In contrast with the chair conformation of the parent benzothiazepine, which has no substituents at the heterocyclic N atom, the seven-membered ring adopts a boat conformation in (I) and a conformation intermediate between boat and twist-boat in (II). The molecules lack a symmetry plane, indicating distortions from the perfect boat or twist-boat conformations. The supramolecular architectures are significantly different, depending in (I) on C,H...O interactions and intermolecular S...S contacts, and in (II) on a single aromatic ,,, stacking interaction. [source]

Crystal packing in the structures of diethanolamine derivatives

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2009
Andrei V. Churakov
Four distinct hydrogen-bonding topologies were observed in the structures of six diethanolamine ligands. These compounds are (1R*,2R*)-2-[(2-hydroxyethyl)(methyl)amino]-1,2-diphenylethanol, C17H21NO2, (I), 1-[(2S)-2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]-2-methylpropan-2-ol, C21H27NO2, (II), 2-[(2-hydroxyethyl)(methyl)amino]-1,1-diphenylethanol, C17H21NO2, (III), 1-{(2-hydroxy-2-methylpropyl)[(1S)-1-phenylethyl]amino}-2-methylpropan-2-ol, C16H27NO2, (IV), 1-{[(2R)-2-hydroxy-2-phenylethyl][(1S)-1-phenylethyl]amino}-2-methylpropan-2-ol, C20H27NO2, (V), and (1R*,2S*)-2-[(2-hydroxyethyl)(methyl)amino]-1,2-diphenylethanol, C17H21NO2, (VI). In each compound, all `active' hydroxy H atoms are engaged in hydrogen bonding, but the N atoms are not involved in intermolecular hydrogen bonding. In the structures of (I), (II) and (IV),(VI), molecules are linked into chains by intermolecular O,H...O interactions. These chains are organized in such a way as to hide the hydrophilic groups inside, and so the outer surfaces of the chains are hydrophobic. The structure of (VI) contains two distinct non-equivalent systems of intermolecular O,H...O hydrogen bonds formed by disordered hydroxy H atoms. [source]

Three quinolone compounds featuring O...I halogen bonding

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2009
Jurica Bauer
Ethyl 1-ethyl-6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylate, C14H14INO3, (I), and ethyl 1-cyclopropyl-6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylate, C15H14INO3, (II), have isomorphous crystal structures, while ethyl 1-dimethylamino-6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylate, C14H15IN2O3, (III), possesses a different solid-state supramolecular architecture. In all three structures, O...I halogen-bonding interactions connect the quinolone molecules into infinite chains parallel to the unique crystallographic b axis. In (I) and (II), these molecular chains are arranged in (101) layers, via,,, stacking and C,H..., interactions, and these layers are then interlinked by C,H...O interactions. The structural fragments involved in the C,H...O interactions differ between (I) and (II), accounting for the observed difference in planarity of the quinolone moieties in the two isomorphous structures. In (III), C,H...O and C,H..., interactions form (100),molecular layers, which are crosslinked by O...I and C,H...I interactions. [source]

Hydrogen-bond-directed supramolecular arrays in 4,4,-bipyridinium tetrachloroterephthalate dihydrate and bis(1,10-phenanthrolinium) tetrachloroterephthalate tetrachloroterephthalic acid trihydrate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2009
Ming-Yang He
The title compounds, C10H10N22+·C8Cl4O42,·2H2O, (I), and 2C12H9N2+·C8Cl4O42,·C8H2Cl4O4·3H2O, (II), both crystallize as charge-transfer organic salts with the dianionic or neutral acid components lying on inversion centres. The acid and base subunits in (I) arrange alternately to generate a linear tape motif via N,H...O hydrogen bonds; these tapes are further combined into a three-dimensional architecture through multiple O,H...O and C,H...O interactions involving solvent water molecules. In contrast, the neutral and anionic acid components in (II) are linked to form a zigzag chain by means of O,H...O hydrogen bonds between acid groups, with dangling 1,10-phenanthrolinium units connected to these chains by carboxylate,pyridinium interactions with R22(7) hydrogen-bond notation. Adjacent chains are further extended to result in a two-dimensional corrugated layer network via,,, interactions. Inter-ion Cl...O interactions are also found in both (I) and (II). [source]

4,4,-Methylenediphenol,4,4,-bipyridine (2/3): decarboxylation of 5,5,-methylenedisalicylic acid under hydrothermal conditions

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2009
Zhi-Hui Zhang
Reaction of 5,5,-methylenedisalicylic acid (5,5,-H4mdsa) with 4,4,-bipyridine (4,4,-bipy) and manganese(II) acetate under hydrothermal conditions led to the unexpected 2:3 binary cocrystal 4,4,-methylenediphenol,4,4,-bipyridine (2/3), C13H12O2·1.5C10H8N2 or (4,4,-H2dhdp)(4,4,-bipy)1.5, which is formed with a concomitant decarboxylation. The asymmetric unit contains one and a half 4,4,-bipy molecules, one of which straddles a centre of inversion, and one 4,4,-H2dhdp molecule. O,H...N interactions between the hydroxy and pyridyl groups lead to a discrete ribbon motif with an unusual 2:3 stoichiometric ratio of strong hydrogen-bonding donors and acceptors. One of the pyridyl N-atom donors is not involved in hydrogen-bond formation. Additional weak C,H...O interactions between 4,4,-bipy and 4,4,-H2dhdp molecules complete a two-dimensional bilayer supramolecular structure. [source]

catena -Poly[[bis(acetylacetonato-,2O,O,)cobalt(II)]-,-1,3-di-4-pyridylpropane-,2N:N,]: a one-dimensional coordination polymer capable of forming clathrates with prochiral aldehydes

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009
Anders Lennartson
The title compound, [Co(C5H7O2)2(C13H14N2)]n, forms a coordination polymer in which the CoII centre is located on an inversion centre and the 1,3-di-4-pyridylpropane ligand is located on a twofold axis. The polymeric chains are parallel and are held together by weak intermolecular C,H...O interactions. The complex is intended as a possible host for prochiral aldehydes and ketones, and one clathrate was isolated with p -tolylaldehyde. [source]

Dipolar S=O...C=O and C,H...O interactions in the molecular organization of 4,6-di- O -acetyl-2- O -tosyl- myo -inositol 1,3,5-orthoesters

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2009
K. Manoj
In the absence of conventional hydrogen bonding, the molecules of 4,6-di- O -acetyl-2- O -tosyl- myo -inositol 1,3,5-orthoformate, C18H20O10S, (I), and 4,6-di- O -acetyl-2- O -tosyl- myo -inositol 1,3,5-orthobenzoate, C24H24O10S, (II), are associated via C,H...O interactions. Molecules of (II) are additionally linked via dipolar S=O...C=O contacts. It is interesting to note that the sulfonyl O atom involved in the dipolar S=O...C=O contacts does not take part in any other interaction, indicating the competitive nature of this contact relative to the weak hydrogen-bonding interactions. [source]

Concomitant polymorphism and conformational isomerism in 4-acetylresorcinol

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2009
Peter G. Jones
Two polymorphs of the title compound [systematic name: 1-(2,4-dihydroxyphenyl)ethanone], C8H8O3, were investigated. The known structure [designated (I-M); P21/c, Z = 4; previously investigated at room temperature by Robert, Moore, Eichhorn & Rillema (2007). Acta Cryst. E63, o4252] was redetermined at low temperature, and a new form [(I-O); P212121, Z = 12] was discovered in the same sample. In both forms, the molecules are planar (apart from the methyl H atoms) and they contain intramolecular O,H...O=C hydrogen bonds. In polymorph (I-M), molecules are linked into chains by a single intermolecular O,H...O hydrogen bond, and the chains are linked into sheets by two C,H...O hydrogen bonds. Three O,H...O hydrogen bonds link the molecules of polymorph (I-O) into chains and neighbouring chains are connected by one C,H...O interaction to form an offset layer structure. Two weak methyl C,H...O interactions link the layers. [source]

Dipyridinium dichromate: an achiral compound forming chiral crystals

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 5 2009
Anders Lennartson
The title compound, (C5H6N)2[Cr2O7], crystallizes in one of the Sohncke space groups, viz.P212121. Crystallization of dipyridinium dichromate is thus an example of spontaneous formation of a chiral crystal structure from achiral molecules. The dichromate anion adopts a virtually eclipsed achiral conformation, and the crystal structure is held together primarily by N,H...O and C,H...O interactions. The possibility of using dipyridinium dichromate as a reagent in enantioselective synthesis is discussed. [source]

The crucial role of C,H...O and C=O..., interactions in the building of three-dimensional structures of dicarboxylic acid,biimidazole compounds

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2009
Xiao-Li Gao
The supramolecular architectures of three dicarboxylic acid,biimidazole compounds, namely, 2,2,-biimidazolium malonate, C6H8N42+·C3H2O42,, (I), 2,2,-bi(1H -imidazole) succinic acid, C6H6N4·C4H6O4, (II), and 2,2,-biimidazolium 2,2,-iminiodiacetate chloride, C6H8N42+·C4H6NO4,·Cl,, (III), are reported. The crystal structures are assembled by the same process, namely double conventional N,H...O or O,H...N hydrogen bonds link the dicarboxylates and biimidazoles to form tapes, which are stacked in parallel through lone-pair,aromatic interactions between carbonyl O atoms and biimidazole groups and are further linked via weak C,H...O interactions. The C=O..., interactions involved in stacking the tapes in (II) and the C,H...O interactions involved in linking the tapes in (II) and (III) demonstrate the crucial role of these interactions in the crystal packing. There is crystallographically imposed symmetry in all three structures. In (I), two independent malonate anions have their central C atoms on twofold axes and two biimidazolium dications each lie about independent inversion centres; in (II), the components lie about inversion centres, while in (III), the unique cation lies about an inversion centre and the iminiodiacetate and chloride anions lie across and on a mirror plane, respectively. [source]

Zero-, one- and two-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with the monocyclic heteroaromatic Lewis bases 2-aminopyrimidine, nicotinamide and isonicotinamide

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 3 2009
Graham Smith
The structures of the anhydrous 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid (DCPA) with the monocyclic heteroaromatic Lewis bases 2-aminopyrimidine, 3-(aminocarbonyl)pyridine (nicotinamide) and 4-(aminocarbonyl)pyridine (isonicotinamide), namely 2-aminopyrimidinium 2-carboxy-4,5-dichlorobenzoate, C4H6N3+·C8H3Cl2O4,, (I), 3-(aminocarbonyl)pyridinium 2-carboxy-4,5-dichlorobenzoate, C6H7N2O+·C8H3Cl2O4,, (II), and the unusual salt adduct 4-(aminocarbonyl)pyridinium 2-carboxy-4,5-dichlorobenzoate,methyl 2-carboxy-4,5-dichlorobenzoate (1/1), C6H7N2O+·C8H3Cl2O4,·C9H6Cl2O4, (III), have been determined at 130,K. Compound (I) forms discrete centrosymmetric hydrogen-bonded cyclic bis(cation,anion) units having both R22(8) and R12(4) N,H...O interactions. In (II), the primary N,H...O-linked cation,anion units are extended into a two-dimensional sheet structure via amide,carboxyl and amide,carbonyl N,H...O interactions. The structure of (III) reveals the presence of an unusual and unexpected self-synthesized methyl monoester of the acid as an adduct molecule, giving one-dimensional hydrogen-bonded chains. In all three structures, the hydrogen phthalate anions are essentially planar with short intramolecular carboxyl,carboxylate O,H...O hydrogen bonds [O...O = 2.393,(8),2.410,(2),Å]. This work provides examples of low-dimensional 1:1 hydrogen-bonded DCPA structure types, and includes the first example of a discrete cyclic `heterotetramer.' This low dimensionality in the structures of the 1:1 aromatic Lewis base salts of the parent acid is generally associated with the planar DCPA anion species. [source]

Manganese(II) and cobalt(II) complexes of 1,4-bis(diphenylphosphinoyl)butane

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2009
Anthony M. J. Lees
The title complexes, catena -poly[[[diaquadiethanolmanganese(II)]-,-1,4-bis(diphenylphosphinoyl)butane-,2O:O,] dinitrate 1,4-bis(diphenylphosphinoyl)butane solvate], {[Mn(C2H6O)2(C28H28O2P2)(H2O)2](NO3)2·C28H28O2P2}n, (I), and catena -poly[[[diaquadiethanolcobalt(II)]-,-1,4-bis(diphenylphosphinoyl)butane-,2O:O,] dinitrate 1,4-bis(diphenylphosphinoyl)butane solvate], {[Co(C2H6O)2(C28H28O2P2)(H2O)2](NO3)2·C28H28O2P2}n, (II), are isostructural and centrosymmetric, with the MII ions at centres of inversion. The coordination geometry is octahedral, with each metal ion coordinated by two trans ethanol molecules, two trans water molecules and two bridging 1,4-bis(diphenylphosphinoyl)butane ligands which link the coordination centres to form one-dimensional polymeric chains. Parallel chains are linked by hydrogen bonds to uncoordinated 1,4-bis(diphenylphosphinoyl)butane molecules, which are bisected by a centre of inversion. Further hydrogen bonds, weak C,H...O interactions to nitrate anions, and weak C,H..., interactions serve to stabilize the structure. This study reports a development of the coordination chemistry of bis(diphenylphosphinoyl)alkanes, with the first reported structures of complexes of the first-row transition metals with 1,4-bis(diphenylphosphinoyl)butane. [source]

The zwitterion of 4-nitro-2-{(E)-[2-(piperidin-1-yl)ethyl]iminomethyl}phenol

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2009
Rocio J. Santos-Contreras
The title Schiff base compound, 4-nitro-1-oxo-2-{(E)-[2-(piperidin-1-yl)ethyl]iminiomethyl}cyclohexadienide, C14H19N3O3, exists as a zwitterion, with the H atom of the phenol group being transferred to the imine N atom. The C=O, CAr,CAr and C,N bond lengths are in agreement with the oxocyclohexadienide,iminium zwitterionic form. The iminium H atom is engaged in a strong intramolecular hydrogen bond with the O atom of the keto group (N+,H...O) to form an S(6) motif. Soft C,H...O interactions in the ac plane lead to the development of hydrogen-bonded tapes, which are ,-stacked through the oxocyclohexadienide ring and iminium group. The significance of this study is in providing crystallographic evidence, supported by NMR and IR data, of the predominance of the oxocyclohexadienide,iminium zwitterion form over the noncharged canonical form in the title Schiff base. [source]

An unusual two-dimensional hydrogen-bonding network in bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) peroxodisulfate dihydrate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2008
Miguel Angel Harvey
The title compound, 2C14H13N2+·S2O82,·2H2O, is a protonated amine salt which is formed from two rather uncommon ionic species, namely a peroxodisulfate (pds2,) anion, which lies across a crystallographic inversion centre, and a 2,9-dimethyl-1,10-phenanthrolin-1-ium (Hdmph+) cation lying in a general position. Each pds2, anion binds to two water molecules through strong water,peroxo O,H...O interactions, giving rise to an unprecedented planar network of hydrogen-bonded macrocycles which run parallel to (100). The atoms of the large R88(30) rings are provided by four water molecules bridging in fully extended form (...H,O,H...) and four pds2, anions alternately acting as long (...O,S,O,O,S,O...) and short (...O,S,O...) bridges. The Hdmph+ cations, in turn, bind to these units through hydrogen bonds involving their protonated N atoms. In addition, the crystal structure also contains ,,, and aromatic,peroxo C,H...O interactions. [source]

Adducts of bis(acetylacetonato)zinc(II) with 1,10-phenanthroline and 2,2,-bipyridine

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 3 2008
Sanjaya Brahma
In each of the zinc(II) complexes bis(acetylacetonato-,2O,O,)(1,10-phenanthroline-,2N,N,)zinc(II), [Zn(C5H7O2)2(C12H8N2)], (I), and bis(acetylacetonato-,2O,O,)(2,2,-bipyridine-,2N,N,)zinc(II), [Zn(C5H7O2)2(C10H8N2)], (II), the metal center has a distorted octahedral coordination geometry. Compound (I) has crystallographically imposed twofold symmetry, with Z, = 0.5. The presence of a rigid phenanthroline group precludes intramolecular hydrogen bonding, whereas the rather flexible bipyridyl ligand is twisted to form an intramolecular C,H...O interaction [the chelated bipyridyl ligand is nonplanar, with the pyridyl rings inclined at an angle of 13.4,(1)°]. The two metal complexes are linked by dissimilar C,H...O interactions into one-dimensional chains. The present study demonstrates the distinct effects of two commonly used ligands, viz. 1,10-phenanthroline and 2,2,-bipyridine, on the structures of metal complexes and their assembly. [source]

Hydrogen-bonded networks in 1-(4-methoxyphenyl)-2,2-dimethylpropan-1-ol

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2007
Marek Gli
The asymmetric unit of the title compound, C12H18O2, contains two independent molecules. They differ only slightly in conformation but form completely different intermolecular hydrogen-bonded arrays. One molecule exhibits disorder in the hydroxy group region, but this does not influence the formation of hydrogen bonds. The bulky tert -butyl group on one side of the carbinol C atom and the benzene ring on the other side promote the formation of discrete dimeric motifs via hydrogen-bridged hydroxy groups. Dimers are further joined by strong hydroxy,methoxy O,H...O bonds to form chains with dangling alcohol groups. Weaker intermolecular C,H...O interactions mediate the formation of a two-dimensional network. [source]