Information card for entry 2018247

Structure parameters

• Chemical name: 1,4-bis(tribromomethyl)benzene
• Formula: C8 H4 Br6
• Calculated formula: C8 H4 Br6
• SMILES: BrC(c1ccc(cc1)C(Br)(Br)Br)(Br)Br
• Title of publication: Concomitant but disappearing: two polymorphs of 1,4-bis(tribromomethyl)benzene
• Authors of publication: Jones, Peter G.; Hopf, Henning; Silaghi, Anamaria; Näther, Christian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o405 - o408
• a: 6.315 ± 0.0003 Å
• b: 9.8178 ± 0.0004 Å
• c: 9.8398 ± 0.0004 Å
• α: 90°
• β: 94.486 ± 0.004°
• γ: 90°
• Cell volume: 608.19 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0153
• Weighted residual factors for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections included in the refinement: 0.026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes