Information card for entry 2019499

Structure parameters

• Common name: ammonium 4-nitrobenzoate dihydrate
• Chemical name: Ammonium 4-nitrobenzoate dihydrate
• Formula: C7 H12 N2 O6
• Calculated formula: C7 H12 N2 O6
• SMILES: O=C([O-])c1ccc(N(=O)=O)cc1.O.O.[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: 5.9948 ± 0.0004 Å
• b: 6.9049 ± 0.0005 Å
• c: 23.8977 ± 0.0015 Å
• α: 90°
• β: 93.523 ± 0.006°
• γ: 90°
• Cell volume: 987.34 ± 0.12 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes