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Acetonitrile Solvate (acetonitrile + solvate)
Selected Abstracts5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom modelACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2010Krzysztof Ejsmont The crystal structure of the title compound, C16H23N3O4·CH3CN, was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvement in crystallographic statistical indices compared with the independent atom model. The triazepane ring adopts a twist-boat conformation. In the crystal structure, the molecule forms intermolecular contacts with 14 different neighbours. There are two N,H...O and one C,H...O intermolecular hydrogen bond. [source] Mn3(OAc)6·CH3CN: a porous dehydrated manganese(II) acetateACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2009John Fielden The crystal structure of a new form of dehydrated manganese(II) acetate, poly[[hexa-,3 -acetato-trimanganese(II)] acetonitrile solvate], {[Mn3(CH3COO)6]·CH3CN}n, (I), reveals a three-dimensional polymeric structure based on an {Mn3} trimer. The {Mn3} asymmetric unit contains three crystallographically independent Mn positions, comprising a seven-coordinate center sharing a mirror plane with a six-coordinate center, and another six-coordinate atom located on an inversion center. Two of the four crystallographically independent acetate (OAc) ligands, as well as the acetonitrile solvent molecule, are also located on the mirror plane. The Mn atoms are connected by a mixture of Mn,O,Mn and Mn,OCO,Mn bridging modes, giving rise to face- and corner-sharing interactions between manganese polyhedra within the trimers, and edge- and corner-sharing connections between the trimers. The network contains substantial pores which are tightly filled by crystallographically located acetonitrile molecules. This structure represents the first porous structurally characterized phase of anhydrous manganese(II) acetate and as such it is compared with the closely related densely packed anhydrous manganese(II) acetate phase, solvent-free ,-Mn(OAc)2. [source] 5-Acetyl-2-amino-6-methyl-4-phenyl-4H -pyran-3-carbonitrile and 2-amino-5-benzoyl-6-methyl-4-phenyl-4H -pyran-3-carbonitrile acetonitrile solvateACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2006Vladimir N. Nesterov The syntheses, X-ray structural investigations and calculations of the conformational preferences of the carbonyl substituent with respect to the pyran ring have been carried out for the two title compounds, viz. C15H14N2O2, (II), and C20H16N2O2·C2H3N, (III), respectively. In both molecules, the heterocyclic ring adopts a flattened boat conformation. In (II), the carbonyl group and a double bond of the heterocyclic ring are syn, but in (III) they are anti. The carbonyl group forms a short contact with a methyl group H atom in (II). The dihedral angles between the pseudo-axial phenyl substituent and the flat part of the pyran ring are 92.7,(1) and 93.2,(1)° in (II) and (III), respectively. In the crystal structure of (II), intermolecular N,H,N and N,H,O hydrogen bonds link the molecules into a sheet along the (103) plane, while in (III), they link the molecules into ribbons along the a axis. [source] {4,10-Bis[2-(2-oxidobenzylideneamino-,2N,O)benzyl]-1,7-dioxa-4,10-diazacyclododecane-,4O1,N4,O3,N10}ytterbium(III) perchlorate acetonitrile solvateACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2006Marina González-Lorenzo In the crystal structure of the title compound, [Yb(C36H38N4O4)]ClO4·CH3CN, the ytterbium ion is eight-coordinated and deeply buried in the cavity of the dianionic Schiff base ligand. The coordination polyhedron may be described as a distorted square antiprism that shows a twist angle of 29.5,(1)° between the two square planes. The receptor adopts a syn arrangement, with both pendent arms on the same side of the crown group, and there are two helicities (one associated with this layout of the pendent arms and the other with the conformation of the crown ring), which give rise to enantiomeric pairs of diastereoisomers, viz. ,(,,,,) and ,(,,,,). [source] Dichloro[1,1,-(5,9-dithia-2,12-diazoniatrideca-1,12-diene-1,13-diyl)dinaphthalen-2-olato-,2O,O,]dimethyltin(IV) acetonitrile solvateACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2003Stanley A. Bajue Reaction of the potentially hexadentate ligand 1,9-bis(2-hydroxy-1-naphthalenemethylimino)-3,7-dithianonane with dimethyltin chloride gave the title 1:1 adduct, in which the long ligand wraps around the SnCl2Me2 unit and in which the stereochemistry is fully trans. This compound crystallizes from acetonitrile as the 1:1 solvate [Sn(CH3)2(C29H30N2O2S2)Cl2]·C2H3N. During the reaction, the hydroxyl protons move to the N atoms. Most of the chemically equivalent bond lengths agree to within experimental uncertainty, but the Sn,Cl bond that is inside the ligand pocket is substantially longer than the Sn,Cl bond that points away from the long ligand [2.668,(1) versus 2.528,(1),Å]. The O,Sn,O angle is 166.0,(1)°. Comparison of the Sn,O, C,O and aryl C,C bond lengths with those of related compounds shows that the most important resonance forms for the Schiff base aryloxide ligand are double zwitterions, but that the uncharged resonance forms having carbonyl groups also contribute significantly. [source] Triphenylantimony(v) Catecholates and o -Amidophenolates: Reversible Binding of Molecular OxygenCHEMISTRY - A EUROPEAN JOURNAL, Issue 14 2006Vladimir K. Cherkasov Prof. Dr. Abstract Novel neutral antimony(V) complexes were isolated as crystalline materials and characterized by IR and NMR spectroscopy: o -amidophenolate complexes [4,6-di- tert -butyl- N -(2,6-dimethylphenyl)- o -amidophenolato]triphenylantimony(V) (Ph3Sb[AP-Me], 1) and [4,6-di- tert -butyl- N -(2,6-diisopropylphenyl)- o -amidophenolato]triphenylantimony(v) (Ph3Sb[AP- iPr], 2); catecholate complexes (3,6-di- tert -butyl-4-methoxycatecholato)triphenylantimony(V) (Ph3Sb[(MeO)Cat], 3), its methanol solvate 3,CH3OH (4); (3,6-di- tert -butyl-4,5-di-methoxycatecholato)triphenylantimony(V) (Ph3Sb[(MeO)2Cat], 5) and its acetonitrile solvate 5,CH3CN (6). Complexes 1,7 were synthesized by oxidative addition of the corresponding o -iminobenzoquinones or o -benzoquinones to Ph3Sb. In the case of the phenanthrene-9,10-diolate (PhenCat) ligand, two different complexes were isolated: Ph3Sb[PhenCat] (7) and [Ph4Sb]+[Ph2Sb(PhenCat)2], (8). Complexes 7 and 8 were found to be in equilibrium in solution. Molecular structures of 2, 4, 6, and 8 were determined by X-ray crystallography. Complexes 1,7 reversibly bind molecular oxygen to yield Ph3Sb[L-Me]O2 (9), Ph3Sb[L- iPr]O2 (10), Ph3Sb[(MeO)L,]O2 (11), Ph3Sb[(MeO)2L,]O2 (12) and Ph3Sb[PhenL,]O2 (13), which contain five-membered trioxastibolane species (where L is the O,O,,N-coordinated derivative of a 1-hydroperoxy-6-(N -aryl)-iminocyclohexa-2,4-dienol, and L, the O,O,,O,,-coordinated derivative of 6-hydroperoxy-6-hydroxycyclohexa-2,4-dienone). Complexes 9,13 were characterized by IR and 1H NMR spectroscopy and X-ray crystallography. [source] Two related lithium calixarene complexes, [p-tert -butylcalix[4]arene(OMe)(OH)2(OLi)]2·4MeCN and {p-tert -butylcalix[4]arene(OH)2(OLi)[OLi(NCMe)2]}2·8MeCN, determined using synchrotron radiationACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009Darren S. Lee The crystal structures of acetonitrile solvates of two related lithium calixarene complexes have been determined by low-temperature single-crystal X-ray diffraction using synchrotron radiation. Bis(,-5,11,17,23-tetra- tert -butyl-26,28-dihydroxy-25-methoxy-27-oxidocalix[4]arene)dilithium(I) acetonitrile tetrasolvate, [Li2(C45H57O4)2]·4C2H3N or [p-tert -butylcalix[4]arene(OMe)(OH)2(OLi)]2·4MeCN, (I), crystallizes with the complex across a centre of symmetry and with four molecules of unbound acetonitrile of crystallization per complex. Tetraacetonitrilebis(,-5,11,17,23-tetra- tert -butyl-26,28-dihydroxy-25,27-dioxidocalix[4]arene)tetralithium(I) acetonitrile octasolvate, [Li4(C44H54O4)2(C2H3N)4]·8C2H3N or {p-tert -butylcalix[4]arene(OH)2(OLi)[OLi(NCMe)2]}2·8MeCN, (II), also crystallizes with the complex lying across a centre of symmetry and contains eight molecules of unbound acetonitrile per complex plus four more directly bound to two of the lithium ions, two on each ion. The cores of both complexes are partially supported by O,H...O hydrogen bonds. The methoxy methyl groups in (I) prevent the binding of any more than two Li+ ions, while the corresponding two O-atom sites in (II) bind an extra Li+ ion each, making four in total. The calixarene cone adopts an undistorted cone conformation in (I), but an elliptical one in (II). [source] | ||||||||||