Information card for entry 2222983

Structure parameters

• Chemical name: 4-(2-Hydroxyethyl)anilinium 3,5-dinitrobenzoate
• Formula: C15 H15 N3 O7
• Calculated formula: C15 H15 N3 O7
• SMILES: OCCc1ccc([NH3+])cc1.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 4-(2-Hydroxyethyl)anilinium 3,5-dinitrobenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2109
• a: 15.9566 ± 0.0019 Å
• b: 5.7844 ± 0.0005 Å
• c: 17.4118 ± 0.0014 Å
• α: 90°
• β: 102.811 ± 0.01°
• γ: 90°
• Cell volume: 1567.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0552
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes