Information card for entry 7224801

Structure parameters

• Formula: C8 H6 Br4
• Calculated formula: C8 H6 Br4
• SMILES: c1(c(cc(c(c1)Br)CBr)Br)CBr
• Title of publication: Dimorphism of 1,4-dibromo-2,5-bis(bromomethyl)benzene: crystallographic and physico-chemical investigations
• Authors of publication: Näther, Christian; Jess, Inke; Kuś, Piotr; Jones, Peter G.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 3142
• a: 6.6114 ± 0.0005 Å
• b: 8.7776 ± 0.0006 Å
• c: 9.1807 ± 0.0006 Å
• α: 90°
• β: 104.041 ± 0.007°
• γ: 90°
• Cell volume: 516.86 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No