Information card for entry 4505720

Structure parameters

• Chemical name: 1,3,5-cyclohexanetricarboxylate - 1,4-bis(2-(4-pyridinium)ethenyl)benzene
• Formula: C19 H20 N O6
• Calculated formula: C19 H20 N O6
• 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: 4.7854 ± 0.001 Å
• b: 14.251 ± 0.003 Å
• c: 24.648 ± 0.005 Å
• α: 90°
• β: 95.48 ± 0.03°
• γ: 90°
• Cell volume: 1673.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No