Information card for entry 2211508

Structure parameters

• Chemical name: 1,1-Dibromo-m-xylene
• Formula: C8 H8 Br2
• Calculated formula: C8 H8 Br2
• SMILES: BrCc1cc(ccc1)CBr
• Title of publication: 1,1-Bis(bromomethyl)benzene
• Authors of publication: Li, Qing-Xiang; Cai, Li; Wang, Xiu-Feng; Shen, Yun-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5726 - o5727
• a: 13.084 ± 0.002 Å
• b: 4.5374 ± 0.0008 Å
• c: 15.075 ± 0.003 Å
• α: 90°
• β: 93.846 ± 0.003°
• γ: 90°
• Cell volume: 892.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes