Information card for entry 4505821

Structure parameters

• Common name: 1,3,5-Cyclohexane tricarboxylic acid mono hydrate
• Chemical name: 1,3,5-Cyclohexane tricarboxylic acid mono hydrate
• Formula: C9 H14 O7
• Calculated formula: C9 H14 O7
• SMILES: OC(=O)C1CC(CC(C(=O)O)C1)C(=O)O.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: 22.255 ± 0.014 Å
• b: 6.89 ± 0.004 Å
• c: 16.204 ± 0.012 Å
• α: 90°
• β: 118.34 ± 0.03°
• γ: 90°
• Cell volume: 2187 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No