Information card for entry 2204259

Structure parameters

• Formula: C14 H13 N3 O6
• Calculated formula: C14 H13 N3 O6
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.[NH3+]Cc1ccccc1
• Title of publication: Benzylammonium 3,5-dinitrobenzoate
• Authors of publication: Ohba, Shigeru; Ito, Yoshikatsu; Arimoto, Satoru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1833 - o1834
• a: 11.602 ± 0.003 Å
• b: 6.2657 ± 0.0012 Å
• c: 10.898 ± 0.002 Å
• α: 90°
• β: 106.85 ± 0.02°
• γ: 90°
• Cell volume: 758.2 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes