Information card for entry 2214088

Structure parameters

• Common name: Hexabromocyclododecane
• Chemical name: (1R,2S,5R,6S,9S,10R)-Hexabromocyclododecane
• Formula: C12 H18 Br6
• Calculated formula: C12 H18 Br6
• SMILES: Br[C@H]1[C@@H](Br)CC[C@@H](Br)[C@@H](Br)CC[C@H](Br)[C@H](Br)CC1.Br[C@@H]1[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H](Br)CC1
• Title of publication: δ-Hexabromocyclododecane
• Authors of publication: Köppen, Robert; Emmerling, Franziska; Kohl, Anka; Becker, Roland
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3105 - o3105
• a: 9.218 ± 0.006 Å
• b: 10.664 ± 0.007 Å
• c: 10.807 ± 0.007 Å
• α: 116.807 ± 0.008°
• β: 96.31 ± 0.009°
• γ: 104.703 ± 0.009°
• Cell volume: 885.6 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes