Information card for entry 4505717

Structure parameters

• Chemical name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,2-bis(4-pyridyl)ethane
• Formula: C27 H30 N3 O6
• Calculated formula: C27 H30 N3 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: 11.0067 ± 0.0001 Å
• b: 11.8485 ± 0.0001 Å
• c: 19.9299 ± 0.0002 Å
• α: 90°
• β: 94.444 ± 0.001°
• γ: 90°
• Cell volume: 2591.3 ± 0.04 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: 0.1023
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2522
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No