Information card for entry 4505088

Structure parameters

• Chemical name: Sodium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate
• Formula: C9 H11 Na O6
• Calculated formula: C9 H11 Na O6
• SMILES: [Na+].OC(=O)C1CC(CC(C1)C(=O)O)C(=O)[O-]
• 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: 9.2006 ± 0.0014 Å
• b: 4.9116 ± 0.0008 Å
• c: 21.385 ± 0.003 Å
• α: 90°
• β: 96.835 ± 0.005°
• γ: 90°
• Cell volume: 959.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No