Information card for entry 2221322

Structure parameters

• Chemical name: Butane-1,2,3,4-tetracarboxylic acid dihydrate
• Formula: C8 H14 O10
• Calculated formula: C8 H14 O10
• SMILES: OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O.O.O
• Title of publication: Butane-1,2,3,4-tetracarboxylic acid dihydrate
• Authors of publication: Cheng, Yu; Wu, Jiang; Zhu, Hong-Lin; Lin, Jian-li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o835
• a: 7.4668 ± 0.0015 Å
• b: 9.3385 ± 0.0019 Å
• c: 8.8406 ± 0.0018 Å
• α: 90°
• β: 109.6 ± 0.03°
• γ: 90°
• Cell volume: 580.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes