Information card for entry 2228469

Structure parameters

• Chemical name: 3,4-Dihydroxybenzoic acid pyridine monosolvate
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: c1c(c(ccc1C(=O)O)O)O.c1ccccn1
• Title of publication: 3,4-Dihydroxybenzoic acid pyridine monosolvate
• Authors of publication: Zhu, Li-Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3225
• a: 11.9907 ± 0.0011 Å
• b: 9.14 ± 0.0008 Å
• c: 10.3541 ± 0.0009 Å
• α: 90°
• β: 108.042 ± 0.001°
• γ: 90°
• Cell volume: 1078.96 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes