Information card for entry 2212630

Structure parameters

• Chemical name: 4-Bromo-3,5-dihydroxybenzoic acid monohydrate
• Formula: C7 H7 Br O5
• Calculated formula: C7 H7 Br O5
• SMILES: c1(c(cc(cc1O)C(=O)O)O)Br.O
• Title of publication: 4-Bromo-3,5-dihydroxybenzoic acid monohydrate
• Authors of publication: Kirsop, Peter; Storey, John M. D.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1441 - o1443
• a: 3.7065 ± 0.0001 Å
• b: 14.4963 ± 0.0007 Å
• c: 15.4548 ± 0.0008 Å
• α: 90°
• β: 94.209 ± 0.003°
• γ: 90°
• Cell volume: 828.16 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes