Information card for entry 2203770

Structure parameters

• Chemical name: rac-ammonium trans-2-carboxycyclohexanecarboxylate
• Formula: C8 H15 N O4
• Calculated formula: C8 H15 N O4
• SMILES: O=C(O)[C@H]1[C@@H](CCCC1)C(=O)[O-].[NH4+].O=C(O)[C@@H]1[C@H](CCCC1)C(=O)[O-].[NH4+]
• Title of publication: The hydrogen-bonding network in <i>rac</i>-ammonium <i>trans</i>-2-carboxycyclohexanecarboxylate
• Authors of publication: Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1012 - o1014
• a: 15.712 ± 0.007 Å
• b: 6.141 ± 0.003 Å
• c: 10.464 ± 0.005 Å
• α: 90°
• β: 104.96 ± 0.04°
• γ: 90°
• Cell volume: 975.4 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0906
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes