Information card for entry 4125648

Structure parameters

• Formula: C144 H132 Br12
• Calculated formula: C144 H132 Br12
• Title of publication: Impact of Shape Persistence on the Porosity of Molecular Cages.
• Authors of publication: Moneypenny, 2nd, Timothy P; Walter, Nathan P.; Cai, Zhikun; Miao, Yu-Run; Gray, Danielle L.; Hinman, Jordan J.; Lee, Semin; Zhang, Yang; Moore, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3259 - 3264
• a: 43.8917 ± 0.0019 Å
• b: 20.3623 ± 0.0008 Å
• c: 25.1357 ± 0.001 Å
• α: 90°
• β: 121.486 ± 0.001°
• γ: 90°
• Cell volume: 19157.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No