Information card for entry 4505822

Structure parameters

• Common name: 2:3 complex of 1,3,5-cyclohexane tricarboxylic acid and 4,4'-bypyridine mono hydrate
• Chemical name: 2:3 complex of 1,3,5-cyclohexane tricarboxylic acid and 4,4'-bypyridine mono hydrate
• Formula: C48 H50 N6 O13
• Calculated formula: C48 H50 N6 O13
• SMILES: O=C(O)C1CC(CC(C1)C(=O)O)C(=O)O.O=C(O)C1CC(CC(C(=O)O)C1)C(=O)O.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.O
• Title of publication: Four-Fold Inclined Interpenetrated and Three-Fold Parallel Interpenetrated Hydrogen Bond Networks in 1,3,5-Cyclohexanetricarboxylic Acid Hydrate and Its Molecular Complex with 4,4‘-Bipyridine
• Authors of publication: Bhogala, Balakrishna R.; Vishweshwar, Peddy; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 325
• a: 10.5609 ± 0.0004 Å
• b: 14.2226 ± 0.0006 Å
• c: 16.9229 ± 0.0007 Å
• α: 113.293 ± 0.001°
• β: 102.553 ± 0.001°
• γ: 93.852 ± 0.001°
• Cell volume: 2245.41 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No