Information card for entry 2222026

Structure parameters

• Chemical name: 3-Ammonio-4-hydroxybenzoate monohydrate
• Formula: C7 H9 N O4
• Calculated formula: C7 H9 N O4
• SMILES: [O-]C(=O)c1cc([NH3+])c(O)cc1.O
• Title of publication: 3-Ammonio-4-hydroxybenzoate monohydrate
• Authors of publication: Ullah, Sami; Tahir, M. Nawaz; Shahwar, Durre; Khan, Zaheer-ud-Din; Khan, Muhammad Akmal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1304
• a: 8.7711 ± 0.0003 Å
• b: 12.7193 ± 0.0007 Å
• c: 12.9289 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1442.38 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes