Information card for entry 2231353

Structure parameters

• Chemical name: 2-Aminoanilinium 6-carboxypicolinate monohydrate
• Formula: C13 H15 N3 O5
• Calculated formula: C13 H15 N3 O5
• SMILES: O.O=C([O-])c1nc(C(=O)O)ccc1.[NH3+]c1c(N)cccc1
• Title of publication: 2-Aminoanilinium 6-carboxypicolinate monohydrate
• Authors of publication: Wang, Yu-Tang; Gao, De-Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1893
• a: 12.408 ± 0.003 Å
• b: 13.932 ± 0.003 Å
• c: 8.0951 ± 0.0016 Å
• α: 90°
• β: 102.41 ± 0.03°
• γ: 90°
• Cell volume: 1366.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes