Information card for entry 4132261

Structure parameters

• Formula: C66 H84 O12
• Calculated formula: C66 H84 O12
• 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: 11.0743 ± 0.0004 Å
• b: 12.6665 ± 0.0004 Å
• c: 23.3275 ± 0.0006 Å
• α: 86.472 ± 0.003°
• β: 82.616 ± 0.003°
• γ: 71.064 ± 0.003°
• Cell volume: 3068.77 ± 0.18 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1116
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No