Information card for entry 7105602

Structure parameters

• Formula: C54 H42 Cl6 N0 O0 S6
• Calculated formula: C54 H42 Cl6 S6
• SMILES: c1(ccc(cc1)S[C@@H]1CC[C@H](c2c1c1c(c3c2[C@@H](CC[C@H]3Sc2ccc(cc2)Cl)Sc2ccc(cc2)Cl)[C@@H](CC[C@H]1Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)Cl.c1(ccc(cc1)S[C@H]1CC[C@@H](c2c1c1c(c3c2[C@H](CC[C@@H]3Sc2ccc(cc2)Cl)Sc2ccc(cc2)Cl)[C@H](CC[C@@H]1Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)Cl
• Title of publication: A novel class of C3d symmetrical molecules synthesized by a six-fold substitution from 1,4,5,8,9,12-hexabromododecahydrotriphenylene.
• Authors of publication: Wei, Junfa; Gao, Yanni; Ma, Xiaoyan; Jia, Xiaowei; Shi, Xianying; Chen, Zhanguo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3738 - 3740
• a: 11.5162 ± 0.0016 Å
• b: 14.2283 ± 0.0019 Å
• c: 17.692 ± 0.002 Å
• α: 100.364 ± 0.002°
• β: 108.708 ± 0.002°
• γ: 102.865 ± 0.002°
• Cell volume: 2575.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1619
• 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