Information card for entry 2230263

Structure parameters

• Chemical name: 3,4,5-trihydroxybenzoic acid monohydrate
• Formula: C7 H8 O6
• Calculated formula: C7 H8 O6
• SMILES: c1c(c(c(cc1C(=O)O)O)O)O.O
• Title of publication: A third monoclinic polymorph of 3,4,5-trihydroxybenzoic acid monohydrate
• Authors of publication: Demirtaş, Güneş; Dege, Necmi; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1509 - o1510
• a: 9.7943 ± 0.0007 Å
• b: 3.6122 ± 0.0002 Å
• c: 21.5905 ± 0.0015 Å
• α: 90°
• β: 91.268 ± 0.006°
• γ: 90°
• Cell volume: 763.66 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.048
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes