Information card for entry 7150116

Structure parameters

• Formula: C14 H21 Br6 N
• Calculated formula: C14 H21 Br6 N
• SMILES: [C@@H]1([C@H](CC[C@@H]([C@@H](CC[C@@H]([C@H](CC1)Br)Br)Br)Br)Br)Br.C(#N)C.[C@H]1([C@@H](CC[C@H]([C@H](CC[C@H]([C@@H](CC1)Br)Br)Br)Br)Br)Br.C(#N)C
• 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: 10.2529 ± 0.0007 Å
• b: 13.9866 ± 0.0017 Å
• c: 14.4984 ± 0.0013 Å
• α: 75.851 ± 0.007°
• β: 79.144 ± 0.007°
• γ: 83.639 ± 0.008°
• Cell volume: 1975.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No