Information card for entry 4135558

Structure parameters

• Formula: C90 H122 N O31.5
• Calculated formula: C90 H122 N O31.5
• Title of publication: Molecular Entrapment of Polymers by Pyrogallol[4]arenes.
• Authors of publication: Shao, Li; Zhang, Hanwen; He, Xiaoqing; Hua, Bin; Hu, Xiangquan; Wan, Caixia; Kelley, Steven P.; Atwood, Jerry L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 693 - 698
• a: 11.6204 ± 0.0007 Å
• b: 23.4636 ± 0.0012 Å
• c: 35.458 ± 0.002 Å
• α: 90°
• β: 96.637 ± 0.002°
• γ: 90°
• Cell volume: 9603.1 ± 0.9 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• 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: 0.1583
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No