Information card for entry 2207387

Structure parameters

• Chemical name: 3-Hydroxypyridinium-1-acetate monohydrate
• Formula: C7 H9 N O4
• Calculated formula: C7 H9 N O4
• SMILES: [n+]1(cc(O)ccc1)CC(=O)[O-].O
• Title of publication: 3-Hydroxypyridinium-1-acetate monohydrate
• Authors of publication: Zhu-Yan Zhang; Shan Gao; Li-Hua Huo; Jing-Gui Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3554 - o3555
• a: 8.8417 ± 0.0018 Å
• b: 12.081 ± 0.002 Å
• c: 14.262 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1523.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes