Information card for entry 2232081

Structure parameters

• Chemical name: 1-Bromo-4-methyl-2-nitrobenzene
• Formula: C7 H6 Br N O2
• Calculated formula: C7 H6 Br N O2
• SMILES: Brc1c(cc(cc1)C)N(=O)=O
• Title of publication: 1-Bromo-4-methyl-2-nitrobenzene
• Authors of publication: Li, Ping; Wang, Hai; Zhang, XiMan; Chen, HongYu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2641
• a: 13.016 ± 0.005 Å
• b: 14.617 ± 0.005 Å
• c: 4.037 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 768.1 ± 1 ų
• Cell temperature: 180.6 K
• Ambient diffraction temperature: 180.6 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: 0.0671
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes