Information card for entry 4132262

Structure parameters

• Formula: C63 H80 O10
• Calculated formula: C63 H80 O10
• Title of publication: Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[ n]arene Crystals.
• Authors of publication: Jie, Kecheng; Liu, Ming; Zhou, Yujuan; Little, Marc A.; Pulido, Angeles; Chong, Samantha Y.; Stephenson, Andrew; Hughes, Ashlea R.; Sakakibara, Fumiyasu; Ogoshi, Tomoki; Blanc, Frédéric; Day, Graeme M.; Huang, Feihe; Cooper, Andrew I.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 22
• Pages of publication: 6921 - 6930
• a: 12.6961 ± 0.001 Å
• b: 20.7685 ± 0.0018 Å
• c: 21.3724 ± 0.0018 Å
• α: 82.538 ± 0.002°
• β: 89.865 ± 0.002°
• γ: 89.331 ± 0.002°
• Cell volume: 5587.3 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No