Information card for entry 2005684

Structure parameters

• Common name: cis-aconitic acid
• Chemical name: 1-propene-cis(1,2),3-tricarboxylic acid
• Formula: C6 H6 O6
• Calculated formula: C6 H6 O6
• SMILES: OC(=O)/C=C(CC(=O)O)\C(=O)O
• Title of publication: <i>cis</i>-Aconitic Acid at 150K
• Authors of publication: Nagel, N.; Endruschat, U.; Bock, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2912 - 2915
• a: 7.603 ± 0.001 Å
• b: 13.634 ± 0.002 Å
• c: 13.405 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1389.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.0917
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No