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C Bond Lengths (c + bond_length)
Selected AbstractsCrystal structure of N-[(1Z)-1-(3-methyl-3-phenylcyclobutyl)-2-thiomorpholin-4-ylethylidene] thioureaCRYSTAL RESEARCH AND TECHNOLOGY, Issue 7 2005U. Sar Abstract The crystal structure of N-[(1Z)-1-(3-methyl-3-phenylcyclobutyl)-2-thiomorpholin-4-ylethylidene] thiourea (C18H26N4S2) has been determined by X-ray crystallographic techniques. The compound crystallizes in the orthorhombic space group Pbca, with unit cell parameters: a = 15.692(3), b = 20.803(8), c = 11.979(6)Å, Z = 8, V = 3911(7)Å3. The crystal structure was solved by direct methods and refined by full-matrix least squares to a final R-value of 0.084 for 1447 observed reflections [I > 2, ( I ) ]. In the thiosemicarbazide moiety, the S = C bond length is 1.656(6), N-C-N angle is 115.6(5)°. The crystal structure is stabilized by the intermolecular N-H...S hydrogen bonds. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] The stable inner salt 2,2-dimorpholino-2-ethylium-1-dithioateACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2002Takashi Fujihara The title compound, C10H16N2O2S2, is considered to maintain an inner-salt structure in the crystal, where the planes of the carbenium and the thiocarboxylate moieties are nearly perpendicular to each other [77,(2)°], and the backbone C,C bond length [N2C,CS2 1.510,(2),Å] is significantly shorter than a normal C,C single-bond length. [source] Synthesis and Investigations of the Crystal Structure of aDinuclear Diazadiene Molybdenum Oxo-Imido Complex with a Unique N3Mo(,-O)2MoN3 CoreEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 24 2005Alexei Merkoulov Abstract Ligand metathesis of the diimido and dioxo precursor complexes [Mo(X)2Cl2(DME)] (X = O, NtBu) leads to the mixed oxo-imido derivative [Mo(NtBu)(O)Cl2(DME)] (1). By treatment with Li2DAD (DAD = 1,4-di- tert -butyl-1,4-diazabuta-1,3-diene), 1 is converted into the complex [Mo(NtBu)(O)(DAD)]2 (2). The crystal structure determination on a nonmerohedral twin of 2 reveals a dinuclear molecular structure with nearly symmetrical bridging oxygen atoms. The smaller oxo ligand tends to be a better bridging functionality than the imido ligand; the unprecedented N3Mo(,-O)2MoN3 configuration is favored over a ON2Mo(,-N)2MoN2O core. Compared to other known molybdenum DAD complexes, 2 reveals some degree of pyramidalization at the nitrogen atoms of the DAD ligand. In accord with the Mo,N, N,C, and C,C bond lengths, complex 2 is best described as an ene-diamido complex of formally six-valent molybdenum. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005) [source] Reactivity of the [,2 -Bis(tert -butylsulfonyl)acetylene](carbonyl)(,5 -cyclopentadienyl)cobalt Complex Towards Electron-Rich and -Poor Acetylenes,EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 20 2005Avijit Goswami Abstract The electron-rich aminoacetylenes Et2NC2R (2a,c, R = SPh, PPh2, and Ph, respectively) react smoothly with [,2 -bis(tert -butylsulfonyl)acetylene](carbonyl)(,5 -cyclopentadienyl)co-balt (1) to form the donor,acceptor stabilized (,4 -cyclobutadiene)cobalt complexes 3a,c in good yields. However, treatment of the electron-poor borylacetylenes 2d,f with the cobalt complex 1 does not lead to the expected (,4 -cyclobutadiene)cobalt complexes. Analogously, the reaction of bis(1-phenylethynyl)sulfide (2g) with two equivalents of 1 gives rise to the sulfur-bridged bis[,4 -(cyclobutadiene)cobalt] complex 3g. The new cobalt complexes were characterized by NMR spectroscopy, mass spectrometry, and by X-ray structure analysis for 3a, which reveals almost equal C,C bond lengths within the cyclobutadiene ring. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005) [source] Bond length features of linear carbon chains of finite to infinite size: Visual interpretation from Pauling bond ordersINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2003Zexing Cao Abstract Schemes for Kekulé structure counting of linear carbon chains are suggested. Mathematical formulas, which calculate the Pauling bond order P(k, N) of a chemical bond numbered by k, are given for the carbon chain with N carbon atoms. By use of the least-squares fitting of a linearity, relationships between Pauling bond orders and bond lengths are obtained, and such correlation of the Pauling bond order,bond length can be qualitatively extended to the excited states. The relative magnitudes of Pauling bond orders in unsaturated carbon chains dominate C,C bond lengths a well as the bond length feature with the chain size increasing. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 144,149, 2003 [source] Hydrogen-bonding interactions in (3,4-dimethoxyphenyl)acetic acid monohydrateACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2008Barbara Hachu The crystal structure of the title compound, C10H12O4·H2O, consists of (3,4-dimethoxyphenyl)acetic acid and water molecules linked by O,H...O hydrogen bonds to form cyclic structures with graph-set motifs R12(5) and R44(12). These hydrogen-bond patterns result in a three-dimensional network with graph-set motifs R44(20) and R44(22), and the formation of larger macrocycles, respectively. The C,C bond lengths and the endocyclic angles of the benzene ring show a noticeable asymmetry, which is connected with the charge-transfer interaction of the carboxyl or methoxy groups and the benzene ring. The title compound is one of the simple carboxylic acid systems that form hydrates. Thus, the significance of this study lies in the analysis of the interactions in this structure and the aggregations occurring via hydrogen bonds in two crystalline forms of (3,4-dimethoxyphenyl)acetic acid, namely the present hydrate and the anhydrous form [Chopra, Choudhury & Guru Row (2003). Acta Cryst. E59, o433,o434]. The correlation between the IR spectrum of this compound and its structural data are also discussed. [source] trans -Bis[1-benzyl-3-(2,3,4,5,6-pentafluorobenzyl)benzimidazol-2-ylidene]dibromopalladium(II)ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2006Aytaç Gürhan Gökçe The title compound, [PdBr2(C21H13F5N2)2], crystallizes with two independent centrosymmetric conformational isomers having a square-planar coordination at the Pd atom. The conformational isomers differ by the ligands having a cis or trans orientation of their benzyl and pentafluorobenzyl rings with respect to the benzimidazole ring plane. The benzimidazole rings are rotated with respect to the coordination plane of the metal by 79.1,(2) and 75.2,(1)° for molecules A and B, respectively. The Pd,Br bond lengths are 2.4218,(8) and 2.4407,(10),Å for molecules A and B, respectively, and the Pd,C bond lengths are 2.030,(8) and 2.018,(9),Å. The crystal structure contains two types of C,H,F and one type of C,H,Br intramolecular contact, as well as C,H,, interactions. [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] N -(p -Chlorophenyl)-3,3-diphenyl-4-(,-phenylstyryl)azetidin-2-oneACTA CRYSTALLOGRAPHICA SECTION C, Issue 5 2000Mehmet Kabak In the title compound, C35H26ClNO, the four-membered ,-lactam ring is essentially planar, with a maximum deviation of 0.012,(1),Å for the N atom. The C,C bond lengths in the ,-lactam ring are 1.591,(2) and 1.549,(2),Å. The two phenyl rings attached to the ,-lactam ring are nearly perpendicular to each other [83.2,(1)°]. [source] | ||||||||||