Information card for entry 2206137

Structure parameters

• Chemical name: 1,4-Bis(dibromomethylidene)cyclohexane
• Formula: C8 H8 Br4
• Calculated formula: C8 H8 Br4
• SMILES: BrC(=C1CCC(=C(Br)Br)CC1)Br
• Title of publication: 1,4-Bis(dibromomethylidene)cyclohexane: crystal packing with Br···Br and Br···π contacts
• Authors of publication: Jones, Peter G.; Kämpen, Jan; Bubenitschek, Peter; Hopf, Henning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2179 - o2180
• a: 6.6033 ± 0.001 Å
• b: 12.3957 ± 0.0018 Å
• c: 6.7152 ± 0.001 Å
• α: 90°
• β: 102.783 ± 0.012°
• γ: 90°
• Cell volume: 536.03 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes