Information card for entry 4038709

Structure parameters

• Formula: C61 H84 O10
• Calculated formula: C61 H84 O10
• SMILES: O(c1c2Cc3c(OC)cc(Cc4cc(OCCC)c(cc4OC)Cc4cc(OCCC)c(Cc5c(OC)cc(c(OCCC)c5)Cc(c1)c(OC)c2)cc4OC)c(OCCC)c3)CCC.CCCCCC
• Title of publication: Stereochemical Inversion of Rim-Differentiated Pillar[5]arene Molecular Swings
• Authors of publication: Du, Ke; Demay-Drouhard, Paul; Samanta, Kushal; Li, Shunshun; Thikekar, Tushar Ulhas; Wang, Haiying; Guo, Minjie; van Lagen, Barend; Zuilhof, Han; Sue, Andrew C.-H.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 20.84906 ± 0.00018 Å
• b: 14.0884 ± 0.00011 Å
• c: 38.1251 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11198.5 ± 0.16 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No