Information card for entry 2003826

Structure parameters

• Chemical name: Potassium_hydrogen_cis-4-cyclohexene-1,2-dicarboxylate_monohydrate
• Formula: C8 H11 K O5
• Calculated formula: C8 H11 K O5
• SMILES: [C@@H]1([C@H](CC=CC1)C(=O)[O-])C(=O)O.[K+].O
• Title of publication: Potassium Hydrogen <i>cis</i>-4-Cyclohexene-1,2-dicarboxylate Monohydrate
• Authors of publication: Kim, S. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1486 - 1488
• a: 7.9463 ± 0.0015 Å
• b: 9.549 ± 0.005 Å
• c: 26.364 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2000.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1286
• Weighted residual factors for significantly intense reflections: 0.1121
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No