Information card for entry 2236409

Structure parameters

• Chemical name: 2-Amino-5-(4-carboxylatophenyl)pyridinium monohydrate
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: c1(ccc(c[nH+]1)c1ccc(cc1)C(=O)[O-])N.O
• Title of publication: 2-Amino-5-(4-carboxylatophenyl)pyridinium monohydrate
• Authors of publication: Wei, Xiao-Hong; Yan, Hong; Lin, Wei-Gong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2749
• a: 7.796 ± 0.002 Å
• b: 7.808 ± 0.002 Å
• c: 18.48 ± 0.005 Å
• α: 90°
• β: 95.165 ± 0.014°
• γ: 90°
• Cell volume: 1120.3 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes