Information card for entry 4501674

Structure parameters

• Chemical name: 2,3-Dihydroxybenzoic acid
• Formula: C7 H6 O4
• Calculated formula: C7 H6 O4
• SMILES: OC(=O)c1cccc(O)c1O
• Title of publication: Polymorphism in Isomeric Dihydroxybenzoic Acids
• Authors of publication: Sarma, Bipul; Sanphui, Palash; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2388
• a: 5.338 ± 0.003 Å
• b: 5.486 ± 0.003 Å
• c: 22.496 ± 0.011 Å
• α: 90°
• β: 103.043 ± 0.008°
• γ: 90°
• Cell volume: 641.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No