Information card for entry 7150111

Structure parameters

• 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: An extensive study of bromination of cis,trans,trans-1,5,9-cyclododecatriene: product structures and conformations.
• Authors of publication: Smith, Keith; Liu, Chia-Hui; El-Hiti, Gamal A; Kang, Gurvinder S.; Jones, Elfyn; Clement, Simon G.; Checquer, Alex D.; Howarth, Oliver W.; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1880 - 1892
• a: 15.676 ± 0.004 Å
• b: 6.4009 ± 0.0004 Å
• c: 18.702 ± 0.003 Å
• α: 90°
• β: 112.578 ± 0.008°
• γ: 90°
• Cell volume: 1732.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.1098
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for significantly intense reflections: 1.163
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No