Information card for entry 2231758

Structure parameters

• Chemical name: 3,4-dihydroxybenzoic acid monohydrate
• Formula: C7 H8 O5
• Calculated formula: C7 H8 O5
• SMILES: OC(=O)c1cc(O)c(O)cc1.O
• Title of publication: A triclinic modification of 3,4-dihydroxybenzoic acid monohydrate
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2476
• a: 7.1105 ± 0.0003 Å
• b: 12.7807 ± 0.0005 Å
• c: 17.5318 ± 0.0007 Å
• α: 72.491 ± 0.004°
• β: 89.901 ± 0.003°
• γ: 74.457 ± 0.003°
• Cell volume: 1458.45 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0585
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes