Information card for entry 2221100

Structure parameters

• Chemical name: 2-Bromo-4-nitroaniline
• Formula: C6 H5 Br N2 O2
• Calculated formula: C6 H5 Br N2 O2
• SMILES: Brc1cc(N(=O)=O)ccc1N
• Title of publication: 2-Bromo-4-nitroaniline
• Authors of publication: Arshad, Muhammad Nadeem; Tahir, M. Nawaz; Khan, Islam Ullah; Shafiq, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o480
• a: 11.098 ± 0.003 Å
• b: 16.763 ± 0.004 Å
• c: 3.954 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 735.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes