Information card for entry 4035189

Structure parameters

• Formula: C94.88 H105.54 Cl0.67 O6
• Calculated formula: C94.88 H105.536 Cl0.672 O6
• 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: 12.555 ± 0.002 Å
• b: 17.818 ± 0.003 Å
• c: 17.84 ± 0.003 Å
• α: 73.987 ± 0.004°
• β: 89.554 ± 0.005°
• γ: 87.329 ± 0.005°
• Cell volume: 3831.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.1557
• Residual factor for significantly intense reflections: 0.1305
• Weighted residual factors for significantly intense reflections: 0.3075
• Weighted residual factors for all reflections included in the refinement: 0.3188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No