Information card for entry 4128554

Structure parameters

• Formula: C59 H76 Cl2 O10
• Calculated formula: C59 H76 Cl2 O10
• SMILES: ClC/C=C/CCl.O(c1c2cc(OCC)c(c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2)CC
• Title of publication: <i>Cis</i>-<i>Trans</i> Selectivity of Haloalkene Isomers in Nonporous Adaptive Pillararene Crystals.
• Authors of publication: Zhou, Yujuan; Jie, Kecheng; Zhao, Run; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 11847 - 11851
• a: 43.026 ± 0.002 Å
• b: 15.8064 ± 0.0008 Å
• c: 16.2928 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11080.5 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No