Information card for entry 2215082

Structure parameters

• Chemical name: 1,3,4,6,7,9-Hexabromo-2,3,4,5,6,7,8,9-octahydro-1H-trindene
• Formula: C15 H12 Br6
• Calculated formula: C15 H12 Br6
• SMILES: Br[C@H]1C[C@@H](Br)c2c1c1[C@@H](Br)C[C@@H](Br)c1c1[C@H](Br)C[C@H](Br)c21.Br[C@@H]1C[C@H](Br)c2c1c1[C@H](Br)C[C@H](Br)c1c1[C@@H](Br)C[C@@H](Br)c21
• Title of publication: 1,3,4,6,7,9-Hexabromo-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-trindene
• Authors of publication: Zhou, Sheng-Jun; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3819 - o3819
• a: 9.907 ± 0.003 Å
• b: 9.712 ± 0.002 Å
• c: 18.01 ± 0.005 Å
• α: 90°
• β: 95.436 ± 0.005°
• γ: 90°
• Cell volume: 1725.1 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes