Information card for entry 2241916

Structure parameters

• Chemical name: Dibutylazanium 2-amino-4-nitrobenzoate
• Formula: C15 H25 N3 O4
• Calculated formula: C15 H25 N3 O4
• SMILES: [O-]C(=O)c1c(N)cc(N(=O)=O)cc1.[NH2+](CCCC)CCCC
• 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: 11.1615 ± 0.0003 Å
• b: 12.5172 ± 0.0004 Å
• c: 13.2399 ± 0.0004 Å
• α: 82.405 ± 0.001°
• β: 78.107 ± 0.002°
• γ: 70.915 ± 0.002°
• Cell volume: 1706.36 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes