Information card for entry 4134586

Structure parameters

• Formula: C70 H93 Cl O12
• Calculated formula: C70 H93 Cl O12
• Title of publication: Highly Selective Removal of Trace Isomers by Nonporous Adaptive Pillararene Crystals for Chlorobutane Purification.
• Authors of publication: Zhou, Yujuan; Jie, Kecheng; Zhao, Run; Li, Errui; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.47 ± 0.002 Å
• b: 13.122 ± 0.004 Å
• c: 22.181 ± 0.004 Å
• α: 90°
• β: 91.554 ± 0.017°
• γ: 90°
• Cell volume: 3337.2 ± 1.3 ų
• Cell temperature: 298.85 K
• Ambient diffraction temperature: 298.85 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: 0.1397
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No