Information card for entry 4505090

Structure parameters

• Chemical name: Methylammonium cyclohexane-1-carboxylate-3cis,5-cis-dicarboxylic acid
• Formula: C10 H17 N O6
• Calculated formula: C10 H17 N O6
• SMILES: O=C([O-])C1CC(C(=O)O)CC(C1)C(=O)O.[NH3+]C
• Title of publication: Equivalence of NH4+, NH2NH3+, and OHNH3+in Directing the Noncentrosymmetric Diamondoid Network of O−H···O-Hydrogen Bonds in Dihydrogen Cyclohexane Tricarboxylate
• Authors of publication: Bhogala, Balakrishna R.; Vishweshwar, Peddy; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1271
• a: 5.8655 ± 0.0012 Å
• b: 17.805 ± 0.004 Å
• c: 11.408 ± 0.002 Å
• α: 90°
• β: 93.7 ± 0.03°
• γ: 90°
• Cell volume: 1188.9 ± 0.4 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: 0.1551
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No