Information card for entry 2241915

Structure parameters

• Chemical name: Dimethylazanium 2-amino-4-nitrobenzoate
• Formula: C9 H13 N3 O4
• Calculated formula: C9 H13 N3 O4
• SMILES: O=C([O-])c1c(N)cc(N(=O)=O)cc1.[NH2+](C)C
• Title of publication: Two dialkylammonium salts of 2-amino-4-nitrobenzoic acid: crystal structures and Hirshfeld surface analysis
• Authors of publication: Wardell, James L.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1691 - 1699
• a: 11.2593 ± 0.0005 Å
• b: 7.5563 ± 0.0002 Å
• c: 13.0437 ± 0.0006 Å
• α: 90°
• β: 96.716 ± 0.002°
• γ: 90°
• Cell volume: 1102.13 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1246
• 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