Information card for entry 2219101

Structure parameters

• Chemical name: <i>N</i>-(2-Hydroxyethyl)-3,5-dinitrobenzamide
• Formula: C9 H9 N3 O6
• Calculated formula: C9 H9 N3 O6
• SMILES: O=C(NCCO)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: <i>N</i>-(2-Hydroxyethyl)-3,5-dinitrobenzamide
• Authors of publication: He, Li; Xu, Zhi-Gang; Jiang, Yan; Mao, Zhi-Hua; Deng, An-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1422
• a: 6.514 ± 0.004 Å
• b: 9.097 ± 0.003 Å
• c: 18.177 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1077.1 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes