Information card for entry 4127185

Structure parameters

• Formula: C241 H322 Cl2 O40
• Calculated formula: C241 H322 Cl2 O40
• Title of publication: Linear Positional Isomer Sorting in Nonporous Adaptive Crystals of a Pillar[5]arene.
• Authors of publication: Jie, Kecheng; Zhou, Yujuan; Li, Errui; Zhao, Run; Liu, Ming; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 12.4113 ± 0.0003 Å
• b: 23.1325 ± 0.0005 Å
• c: 22.4665 ± 0.0004 Å
• α: 90°
• β: 103.812 ± 0.001°
• γ: 90°
• Cell volume: 6263.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.1172
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No