Information card for entry 7111539

Structure parameters

• Formula: C18 H18 Br6
• Calculated formula: C18 H18 Br6
• SMILES: c12[C@@H](CC[C@H](c1c1[C@@H](CC[C@H](c1c1c2[C@@H](CC[C@H]1Br)Br)Br)Br)Br)Br.c12[C@H](CC[C@@H](c1c1[C@H](CC[C@@H](c1c1c2[C@H](CC[C@@H]1Br)Br)Br)Br)Br)Br
• Title of publication: Synthesis of 1,4,5,8,9,12-hexabromododecahydrotriphenylene and its application in constructing polycyclic thioaromatics
• Authors of publication: Wei, Junfa; Jia, Xiaowei; Yu, Jun; Shi, Xianying; Zhang, Congjie; Chen, Zhanguo
• Journal of publication: Chemical Communications
• Year of publication: 2009
• Journal issue: 31
• Pages of publication: 4714 - 4716
• a: 10.724 ± 0.002 Å
• b: 10.724 ± 0.002 Å
• c: 36.099 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4151.5 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No