Information card for entry 2207087

Structure parameters

• Formula: C9 H9 Br2 N O3
• Calculated formula: C9 H9 Br2 N O3
• SMILES: BrCc1c(ccc(c1CBr)OC)N(=O)=O
• Title of publication: 2,3-Bis(bromomethyl)-1-methoxy-4-nitrobenzene
• Authors of publication: Qin, Shuqi; Yin, Guodong; Zhou, Baohan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3257 - o3258
• a: 4.79 ± 0.0009 Å
• b: 13.772 ± 0.003 Å
• c: 17.158 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1131.9 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes