Information card for entry 2216042

Structure parameters

• Chemical name: 1-Bromo-4-nitro-2-(trifluoromethyl)benzene
• Formula: C7 H3 Br F3 N O2
• Calculated formula: C7 H3 Br F3 N O2
• Title of publication: 1-Bromo-4-nitro-2-(trifluoromethyl)benzene
• Authors of publication: Shang, Zhenhua; Yu, Yifeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4266 - o4266
• a: 9.775 ± 0.002 Å
• b: 34.665 ± 0.007 Å
• c: 12.615 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4274.6 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes