Information card for entry 2225666

Structure parameters

• Chemical name: 1,3-Bis(bromomethyl)-2-nitrobenzene
• Formula: C8 H7 Br2 N O2
• Calculated formula: C8 H7 Br2 N O2
• SMILES: BrCc1c(N(=O)=O)c(ccc1)CBr
• Title of publication: 1,3-Bis(bromomethyl)-2-nitrobenzene
• Authors of publication: Arshad, Muhammad Nadeem; Edson, Katheryne Zumberge; Mough, Scott T.; Holman, K. Travis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o834
• a: 7.7837 ± 0.0013 Å
• b: 7.7573 ± 0.0013 Å
• c: 15.938 ± 0.003 Å
• α: 90°
• β: 90.933 ± 0.003°
• γ: 90°
• Cell volume: 962.2 ± 0.3 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes