Information card for entry 2234081

Structure parameters

• Chemical name: 2,3,4-Trihydroxybenzoic acid 0.25-hydrate
• Formula: C7 H6.5 O5.25
• Calculated formula: C7 H6.5 O5.25
• SMILES: O.Oc1c(ccc(O)c1O)C(=O)O
• Title of publication: 2,3,4-Trihydroxybenzoic acid 0.25-hydrate
• Authors of publication: Li, Jin-Hang; Dong, Fu-Yue; Cai, Fang; Yuan, Xiao-Feng; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o825 - o826
• a: 11.8364 ± 0.0012 Å
• b: 32.598 ± 0.003 Å
• c: 3.7306 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1439.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes