Information card for entry 2228564

Structure parameters

• Chemical name: <i>rac</i>-(1<i>R</i>,2<i>R</i>,4<i>S</i>)-1,2-Dibromo-4-[(1<i>R</i>)-1,2- dibromoethyl]cyclohexane
• Formula: C8 H12 Br4
• Calculated formula: C8 H12 Br4
• SMILES: Br[C@H]1[C@H](Br)C[C@@H]([C@@H](Br)CBr)CC1.Br[C@@H]1[C@@H](Br)C[C@H]([C@H](Br)CBr)CC1
• Title of publication: <i>rac</i>-(1<i>R</i>,2<i>R</i>,4<i>S</i>)-1,2-Dibromo-4-[(1<i>R</i>)-1,2-dibromoethyl]cyclohexane
• Authors of publication: Köppen, Robert; Koch, Matthias; Emmerling, Franziska; Nehls, Irene
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3318
• a: 9.6163 ± 0.0014 Å
• b: 13.9193 ± 0.0019 Å
• c: 9.6354 ± 0.0015 Å
• α: 90°
• β: 111.769 ± 0.009°
• γ: 90°
• Cell volume: 1197.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes