Information card for entry 2019498

Structure parameters

• Common name: ammonium 3,5-dinitrobenzoate
• Chemical name: Ammonium 3,5-dinitrobenzoate
• Formula: C7 H7 N3 O6
• Calculated formula: C7 H7 N3 O6
• SMILES: [O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.[NH4+]
• Title of publication: Hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-dinitrobenzoic acid, 4-nitrobenzoic acid and 2,4-dichlorobenzoic acid
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 315 - 319
• a: 5.805 ± 0.0005 Å
• b: 10.0561 ± 0.0008 Å
• c: 15.3077 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 893.6 ± 0.12 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes