Information card for entry 2229546

Structure parameters

• Chemical name: 4-Bromo-1-nitrobenzene
• Formula: C6 H4 Br N O2
• Calculated formula: C6 H4 Br N O2
• SMILES: Brc1ccc(N(=O)=O)cc1
• Title of publication: 4-Bromo-1-nitrobenzene
• Authors of publication: Ali, Qamar; Raza Shah, M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o548
• a: 6.3676 ± 0.0006 Å
• b: 7.3635 ± 0.0007 Å
• c: 7.6798 ± 0.0007 Å
• α: 65.554 ± 0.009°
• β: 87.705 ± 0.008°
• γ: 88.884 ± 0.008°
• Cell volume: 327.54 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes