Information card for entry 4505092

Structure parameters

• Chemical name: Ammonium cyclohexane-1-carboxylate-3cis,5cis-dicarboxylic acid
• Formula: C9 H15 N O6
• Calculated formula: C9 H15 N O6
• SMILES: O=C([O-])C1CC(C(=O)O)CC(C(=O)O)C1.[NH4+]
• 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: 4.7608 ± 0.0011 Å
• b: 19.703 ± 0.005 Å
• c: 11.502 ± 0.003 Å
• α: 90°
• β: 90.551 ± 0.004°
• γ: 90°
• Cell volume: 1078.9 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No