Information card for entry 2241173

Structure parameters

• Chemical name: 2-Bromo-4,6-dinitroaniline
• Formula: C6 H4 Br N3 O4
• Calculated formula: C6 H4 Br N3 O4
• SMILES: Brc1c(N)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Crystal structure of 2-bromo-4,6-dinitroaniline
• Authors of publication: Kang, Gihaeng; Kim, Tae Ho; Lee, Eui-Jae; Kang, Chang Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o813
• a: 6.6955 ± 0.0002 Å
• b: 7.772 ± 0.0002 Å
• c: 16.0608 ± 0.0004 Å
• α: 90°
• β: 95.4182 ± 0.0014°
• γ: 90°
• Cell volume: 832.03 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes