Crystal chemistry of tetraradial species. Part 7. Lithium tetrakis(1-imidazolyl)-borate solvate, Liiv[Liiv(H2O)(MeOH)]-[B(C3H3N2)4]2•MeOH, a 3-dimensional polymer; with observations on the geometry of imidazole rings

1995 ◽  
Vol 73 (1) ◽  
pp. 151-160 ◽  
Author(s):  
Osvald Knop ◽  
Pradip K. Bakshi
Keyword(s):  
Title Compound ◽  
Imidazole Ring ◽  
3 Dimensional ◽  
Bond Lengths ◽  
Bonding System ◽  
Triclinic Structure ◽  
Structure Formula ◽  
Boron Ions ◽  
Endocyclic Bond ◽  
Hydrogen Bonded

The title compound is a 3-dimensional polymer with a completely ordered triclinic structure [Formula: see text] a = 12.380(2) Å, b = 14.434(2) Å, c = 9.683(3) Å, α = 90.36(2)°, β = 105.44(2)°, γ = 90.75(2)°, Z = 2). Every B atom is tetrahedrally coordinated by N(1) atoms of the imidazole rings, every Li(1) atom is tetrahedrally coordinated by N(3) atoms, and every Li(2) atom is coordinated by two N(3) and two oxygen atoms, one from the H2O molecule and one from a MeOH molecule. The imidazole rings connected by the B—N(1) and Li—N(3) bonds thus generate a 3-dimensional covalent polymeric network. The MeOH molecules of coordination are hydrogen-bonded to unengaged N(3) atoms, thereby supplementing the covalent bonding system. The H2O molecules are hydrogen-bonded to the MeOH molecules of solvation to form centrosymmetric [Ow … OMeOH]2 rings, which in turn are connected to the covalent network by OMeOH—H … N(3) bonds to the remaining unengaged N(3) atoms. Every atom in the structure except the H(C) hydrogens is thus involved in the 3-dimensional bond system. The excellent consistency of the bond lengths and endocyclic bond angles [Formula: see text] in the eight imidazole rings of the title compound has provided an opportunity for investigating the effect of substitution on the geometry of the imidazole ring in a sample of 17 substituted imidazoles. While the bond lengths have been found at most weakly correlated, the multilinear correlations of the [Formula: see text] in this sample are highly significant. Among the substituents the NO2, group is the most ipso- [Formula: see text] -expanding and the anionic B (in the title compound) the most ipso- [Formula: see text] -contracting. Protonation or deprotonation at the N atoms affect the ipso C—N—C angles considerably. Limited comparisons are drawn with the results of the classical investigations by Domenicano et al. on the effect of substitution on the geometry of the benzene ring. Keywords: hydrogen bond, imidazole, lithium compounds, polymers, tetrahedral boron ions.

scholarly journals Octyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)-1H-benzimidazole-5-carboxylate: complex sheets built from N—H...N, C—H...N and C—H...O hydrogen bonds

2014 ◽  
Vol 70 (6) ◽  
pp. 617-621
Author(s):  
Edwar Cortés ◽  
Rodrigo Abonía ◽  
Justo Cobo ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Supramolecular Assembly ◽  
Pyrazole Ring ◽  
Imidazole Ring ◽  
Central Layer ◽  
Bond Lengths ◽  
Extended Conformation ◽  
Compound C ◽  
Carboxylate Complex

In the title compound, C29H35ClN4O2, the bond lengths provide evidence for aromatic delocalization in the pyrazole ring but bond fixation in the fused imidazole ring, and the octyl chain is folded, rather than adopting an all-transchain-extended conformation. A combination of N—H...N, C—H...N and C—H...O hydrogen bonds links the molecules into sheets, in which the hydrogen bonds occupy the central layer with thetert-butyl and octyl groups arranged on either side, such that the closest contacts between adjacent sheets involve only the octyl groups. Comparisons are made with the supramolecular assembly in some simpler analogues.

5-cis-Bromo-2,2,6,6-tetramethyltetrahydropyran-3-carboxylic acid

2006 ◽  
Vol 62 (5) ◽  
pp. o1918-o1919
Author(s):  
Jens Hartung ◽  
Marco Greb ◽  
Ingrid Svoboda ◽  
Hartmut Fuess
Keyword(s):  
Carboxylic Acid ◽  
Title Compound ◽  
Bond Angle ◽  
Chair Conformation ◽  
Torsion Angles ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Endocyclic Bond ◽  
Hydrogen Bonded

Enantiomers of the title compound, C10H17BrO3, form hydrogen-bonded centrosymmetric dimers, where the carboxy H atom serves as donor and the C=O group of a neighbouring molecule acts as acceptor. The proximity of two axial methyl substituents causes distortions of the tetrahydropyran chair conformation, which are evident from the magnitude of the endocyclic bond angle at the O atom and the values of the endocyclic torsion angles.

Hydrogen bis[tris(4-fluorophenyl)phosphane oxide] triiodide

2012 ◽  
Vol 68 (6) ◽  
pp. o216-o219 ◽  
Author(s):  
Farhad Haghjoo ◽  
Nicholas A. Barnes ◽  
Robin Pritchard ◽  
Stephen M. Godfrey ◽  
Shane Ratcliffe
Keyword(s):  
Electron Density ◽  
Title Compound ◽  
A Posteriori ◽  
Bond Lengths ◽  
Fractional Contribution ◽  
Compound C ◽  
Residual Electron Density ◽  
Hydrogen Bonded

In the title compound, C36H25F6O2P2+·I3−, hydrogen-bonded [{(p-FC6H4)3PO}2H]+dimers assemble along the crystallographiccaxis to form channels that house extended chains of triiodide anions. Although the I—I bond lengths of 2.9452 (14) and 2.9023 (15) Å are typical, the inter-ion I...I distance of 3.5774 (10) Å is unusually short.A posteriorimodelling of nonmerohedral twinning about (100) has been only partially successful, achieving a reduction in the maximum residual electron density from 5.28 to 3.24 e Å−3. The inclusion of two low-occupancy I-atom sites (total 1.7%), which can be interpreted as translational disorder of the triiodide anions along the channels, reduced the maximum residual electron density to 2.03 e Å−3. The minor fractional contribution volume of the nonmerohedral twin domains refined to 0.24 and simultaneous refinement of the inversion twin domains showed the crystal to be a 0.5:0.5 inversion twin.

scholarly journals N-(5-Chloro-1,3-thiazol-2-yl)-2,4-difluorobenzamide

2012 ◽  
Vol 68 (6) ◽  
pp. o1857-o1857 ◽  
Author(s):  
Xi-Wang Liu ◽  
Jian-Yong Li ◽  
Han Zhang ◽  
Ya-Jun Yang ◽  
Ji-Yu Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Benzoyl Chloride ◽  
Bond Lengths ◽  
Compound C

The title compound, C10H5ClF2N2OS, was obtained by linking an amino heterocycle and a substituted benzoyl chloride. The dihedral angle between the two rings is 41.2 (2)° and the equalization of the amide C—N bond lengths reveals the existence of conjugation between the benzene ring and the thiazole unit. In the crystal, pairs of N—H...N hydrogen bonds link molecules into inversion dimers. Non-classical C—H...F and C—H...O hydrogen bonds stabilize the crystal structure.

scholarly journals Di-μ-chlorido-bis[(2,2′-bipyridine-5,5′-dicarboxylic acid-κ2N,N′)chloridocopper(II)] dimethylformamide tetrasolvate

2013 ◽  
Vol 69 (2) ◽  
pp. m73-m74 ◽  
Author(s):  
Sigurd Øien ◽  
David Stephen Wragg ◽  
Karl Petter Lillerud ◽  
Mats Tilset
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Cooh Group ◽  
Stacking Interactions ◽  
Coordination Geometry ◽  
Complex Molecules ◽  
Centroid Distance ◽  
Solvent Molecules ◽  
Hydrogen Bonded

In the title compound, [Cu2Cl4(C12H8N2O4)2]·4C3H7NO, which contains a chloride-bridged centrosymmetric CuIIdimer, the CuIIatom is in a distorted square-pyramidal 4 + 1 coordination geometry defined by the N atoms of the chelating 2,2′-bipyridine ligand, a terminal chloride and two bridging chloride ligands. Of the two independent dimethylformamide molecules, one is hydrogen bonded to a single –COOH group, while one links two adjacent –COOH groupsviaa strong accepted O—H...O and a weak donated C(O)—H...O hydrogen bond. Two of these last molecules and the two –COOH groups form a centrosymmetric hydrogen-bonded ring in which the CH=O and the –COOH groups by disorder adopt two alternate orientations in a 0.44:0.56 ratio. These hydrogen bonds link the CuIIcomplex molecules and the dimethylformamide solvent molecules into infinite chains along [-111]. Slipped π–π stacking interactions between two centrosymmetric pyridine rings (centroid–centroid distance = 3.63 Å) contribute to the coherence of the structure along [0-11].

scholarly journals 2-[2-(2-Nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl]-3-phenylpropan-1-ol

2014 ◽  
Vol 70 (5) ◽  
pp. o621-o621
Author(s):  
Yizhen Li ◽  
Pu Mao ◽  
Yongmei Xiao ◽  
Liangru Yang ◽  
Lingbo Qu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Imidazole Ring ◽  
Dihedral Angles ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C

In the title compound, C30H25N3O3, the central imidazole ring forms dihedral angles of 77.34 (6), 12.56 (6) and 87.04 (6)°, respectively, with theo-nitrobenzene ring and the phenyl substituents in the 5- and 4-positions. The molecular conformation is stabilized by weak intramolecular C—H...π interactions. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming chains running parallel to theb-axis direction.

scholarly journals trans-Dichloridobis[dicyclohexyl(phenyl)phosphane-κP]palladium(II)

2012 ◽  
Vol 68 (4) ◽  
pp. m404-m404 ◽  
Author(s):  
Andrew R. Burgoyne ◽  
Reinout Meijboom ◽  
Hezron Ogutu
Keyword(s):  
Long Range ◽  
Title Compound ◽  
Phenyl Ring ◽  
Planar Geometry ◽  
Dalton Trans ◽  
Bond Lengths ◽  
Monomeric Complex ◽  
Square Planar

The title compound, [PdCl2{P(C6H11)2(C6H5)}2], forms a monomeric complex with atrans-square-planar geometry. The Pd—P bond lengths are 2.3343 (5) Å, as the Pd atom lies on an inversion centre, while the Pd—Cl bond lengths are 2.3017 (4) Å. The observed structure was found to be closely related to [PdCl2{P(C6H11)3}2] [Grushinet al.(1994).Inorg. Chem.33, 4804–4806], [PdBr2{P(C6H11)3}2] [Clarkeet al.(2003).Dalton Trans.pp. 4393–4394] and [PdCl2P(C6H11)2(C7H7)}2] [Vuotiet al.(2008).Eur. J. Inorg. Chem.pp. 397–407] (C6H11is cyclohexyl and C7H7iso-tolyl). One of the cyclohexyl rings is disordered with the phenyl ring in a 0.587 (9):413 (9) ratio. Five long-range C—H...Cl interactions were observed within the structure.

scholarly journals (μ3-Hydrido)[μ3-2-(trimethylsilyl)ethylidyne-κ3C1:C1:C1]tetrakis[(η5-cyclopentadienyl)cobalt(II)]

2013 ◽  
Vol 69 (12) ◽  
pp. m651-m651
Author(s):  
Martin Haehnel ◽  
Anke Spannenberg ◽  
Uwe Rosenthal
Keyword(s):  
Title Compound ◽  
Distorted Tetrahedron ◽  
Bond Lengths

In the title compound, [Co4(C5H5)4(μ3-CCH2SiMe3)(μ3-H)], the Co atoms form a distorted tetrahedron with the ethylidyne moiety bridging three of the Co atoms as well as the hydrido ligand also bridging three of the Co atoms. The Co—Co bond lengths in the Co4tetrahedron vary from 2.3844 (4) to 2.4608 (4) Å. Each Co atom is additionally η5-bonded to a cyclopentadienyl (Cp) anion.

1,1′-Bis{α-[(4-methylbenzyl)imino]benzyl}ferrocene

2006 ◽  
Vol 62 (7) ◽  
pp. m1623-m1624
Author(s):  
Hong-Xing Wang ◽  
Ren-Qing Gao ◽  
Hong-Fei Wu ◽  
Feng-Ying Geng ◽  
Xiao-Li Yang
Keyword(s):  
Title Compound ◽  
Normal Range ◽  
Bond Lengths

The title compound, [Fe(C20H18N)2], a new 1,1′-disubstituted ferrocenylketimine derivative, has been synthesized and characterized. All the bond lengths are within normal range.

scholarly journals Dipotassium tetrahydroxidopentaoxidotetraborate monohydrate

IUCrData ◽  
2019 ◽  
Vol 4 (1) ◽  
Author(s):  
M. K. Dhatchaiyini ◽  
M. NizamMohideen ◽  
G. Rajasekar ◽  
A. Bhaskaran
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Coordination Number ◽  
Title Compound ◽  
Three Dimensional ◽  
Compound K ◽  
Bond Lengths ◽  
Dimensional Network

In the tetraborate anion of the title compound, K2[B4O5(OH)4]·H2O, the bridging B—O bond lengths of the tetrahedral BO4 and the trigonal-planar BO3 units are slightly longer than the corresponding terminal B—OH bond lengths. The crystal structure is stabilized by intermolecular O—H...O, O—H...Owater and Owater—H...O hydrogen bonds, generating a three-dimensional network. The two potassium cations both show a coordination number of 9.

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