Information card for entry 2004637

Structure parameters

• Common name: β-methyl tricarballylic acid
• Chemical name: 2-methyl propane-1,2,3-tricarboxylic acid
• Formula: C7 H10 O6
• Calculated formula: C7 H10 O6
• SMILES: C(C(CC(=O)O)(C(=O)O)C)C(=O)O
• Title of publication: Hydrogen Bonding in 2-Methyl-1,2,3-propanetricarboxylic Acid, Ammonium Dihydrogen 1,2,3-Propanetricarboxylate Hemihydrate and Tetraammonium 1,2,3,4-Butanetetracarboxylate Monohydrate
• Authors of publication: Barnes, H. A.; Barnes, J. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 731 - 736
• a: 6.835 ± 0.001 Å
• b: 6.995 ± 0.002 Å
• c: 8.54 ± 0.001 Å
• α: 86.77 ± 0.005°
• β: 88.663 ± 0.008°
• γ: 84.456 ± 0.013°
• Cell volume: 405.68 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.0896
• Goodness-of-fit parameter for all reflections: 0.408
• Goodness-of-fit parameter for significantly intense reflections: 0.404
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No