Information card for entry 4132256

Structure parameters

• Formula: C82 H104 O12
• Calculated formula: C82 H104 O12
• SMILES: O(CC)c1c2cc(c(c1)Cc1c(OCC)cc(Cc3c(OCC)cc(Cc4cc(c(cc4OCC)Cc4c(OCC)cc(Cc5c(OCC)cc(C2)c(OCC)c5)c(OCC)c4)OCC)c(OCC)c3)c(OCC)c1)OCC.Cc1cc(ccc1)C.Cc1cc(ccc1)C
• 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: 12.867 ± 0.006 Å
• b: 13.018 ± 0.006 Å
• c: 13.291 ± 0.006 Å
• α: 95.741 ± 0.011°
• β: 116.713 ± 0.011°
• γ: 104.68 ± 0.011°
• Cell volume: 1863.8 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1421
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2494
• Weighted residual factors for all reflections included in the refinement: 0.2834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No