Information card for entry 2018032

Structure parameters

• Chemical name: 1,4-dibromo-2,5-dimethylbenzene
• Formula: C8 H8 Br2
• Calculated formula: C8 H8 Br2
• SMILES: Cc1cc(Br)c(cc1Br)C
• Title of publication: A new polymorph of 1,4-dibromo-2,5-dimethylbenzene: H···Br and Br···π <i>versus</i> Br···Br interactions
• Authors of publication: Jones, Peter G.; Kuś, Piotr
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o131 - o133
• a: 6.2597 ± 0.0006 Å
• b: 10.482 ± 0.0011 Å
• c: 6.4281 ± 0.0006 Å
• α: 90°
• β: 98.134 ± 0.004°
• γ: 90°
• Cell volume: 417.53 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0198
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes