Information card for entry 4505718

Structure parameters

• Chemical name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,4-bis(2-(4-pyridyl)ethyl)benzene
• Formula: C29 H32 N2 O6
• Calculated formula: C29 H32 N2 O6
• SMILES: O=C(O)C1CC(C(=O)O)CC(C(=O)O)C1.n1ccc(CCc2ccc(cc2)CCc2ccncc2)cc1
• Title of publication: Cocrystals of 1,3,5-Cyclohexanetricarboxylic Acid with 4,4‘-Bipyridine Homologues: Acid···Pyridine Hydrogen Bonding in Neutral and Ionic Complexes
• Authors of publication: Bhogala, Balakrishna R.; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 547
• a: 8.2623 ± 0.0006 Å
• b: 8.2625 ± 0.0007 Å
• c: 37.064 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2530.3 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No