Information card for entry 4127859

Structure parameters

• Formula: C73 H91 Cl O12
• Calculated formula: C73 H91 Cl O12
• Title of publication: Separation of Monochlorotoluene Isomers by Nonporous Adaptive Crystals of Perethylated Pillar[5]arene and Pillar[6]arene.
• Authors of publication: Wang, Mengbin; Zhou, Jiong; Li, Errui; Zhou, Yujuan; Li, Qing; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17102 - 17106
• a: 11.2674 ± 0.0005 Å
• b: 12.9976 ± 0.0005 Å
• c: 22.3812 ± 0.0011 Å
• α: 90°
• β: 91.927 ± 0.002°
• γ: 90°
• Cell volume: 3275.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0876
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No