Information card for entry 2008846

Structure parameters

• Common name: Kemp's acid
• Chemical name: cis,cis-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid
• Formula: C12 H18 O6
• Calculated formula: C12 H18 O6
• SMILES: O=C(O)C1(CC(CC(C1)(C(=O)O)C)(C(=O)O)C)C
• Title of publication: Kemp's acid at 120K
• Authors of publication: Alan Hazell; Hans Toftlund
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: IUC9900079
• a: 8.3947 ± 0.0004 Å
• b: 12.015 ± 0.0005 Å
• c: 12.8347 ± 0.0006 Å
• α: 90°
• β: 101.527 ± 0.001°
• γ: 90°
• Cell volume: 1268.43 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.505
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No