Information card for entry 2236870

Structure parameters

• Chemical name: 4-Aminopyridinium 2-chloro-4-nitrobenzoate monohydrate
• Formula: C12 H12 Cl N3 O5
• Calculated formula: C12 H12 Cl N3 O5
• SMILES: c1(c(cc(cc1)N(=O)=O)Cl)C(=O)[O-].c1cc(cc[nH+]1)N.O
• Title of publication: 4-Aminopyridinium 2-chloro-4-nitrobenzoate monohydrate
• Authors of publication: Savig, Kelsey L.; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3361
• a: 14.45 ± 0.0005 Å
• b: 14.33 ± 0.0005 Å
• c: 6.9918 ± 0.0002 Å
• α: 90°
• β: 97.804 ± 0.002°
• γ: 90°
• Cell volume: 1434.37 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes