Information card for entry 4035187

Structure parameters

• Formula: C81 H66 Br6 N6 O6
• Calculated formula: C81 H66 Br6 N6 O6
• SMILES: Brc1c(OC)c2cc3c1[C@@H]1c4c([C@H]3c3c1cccc3)c(Br)c(OC)c(c4)Cc1cc3c(c(Br)c1OC)[C@@H]1c4c([C@H]3c3c1cccc3)c(Br)c(OC)c(c4)Cc1c(OC)c(Br)c3c(c1)[C@H]1c4c([C@@H]3c3c1cccc3)cc(c(OC)c4Br)C2.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.Brc1c(OC)c2cc3c1[C@H]1c4c([C@@H]3c3c1cccc3)c(Br)c(OC)c(c4)Cc1cc3c(c(Br)c1OC)[C@H]1c4c([C@@H]3c3c1cccc3)c(Br)c(OC)c(c4)Cc1c(OC)c(Br)c3c(c1)[C@@H]1c4c([C@H]3c3c1cccc3)cc(c(OC)c4Br)C2.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: A Route to Enantiopure ( O-Methyl)₆-2,6-Helic[6]arenes: Synthesis of Hexabromo-Substituted 2,6-Helic[6]arene Derivatives and Their Suzuki-Miyaura Coupling Reactions.
• Authors of publication: Wang, Jia-Qi; Li, Jing; Zhang, Geng-Wu; Chen, Chuan-Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11532 - 11540
• a: 19.9132 ± 0.0008 Å
• b: 15.647 ± 0.0007 Å
• c: 25.9036 ± 0.0009 Å
• α: 90°
• β: 91.158 ± 0.003°
• γ: 90°
• Cell volume: 8069.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No