Information card for entry 4038710

Structure parameters

• Formula: C80 H65 N5 O10
• Calculated formula: C80 H65 N5 O10
• SMILES: O(Cc1ccc(C#N)cc1)c1cc2c(OC)cc1Cc1c(OC)cc(Cc3c(OC)cc(Cc4c(OC)cc(Cc5cc(OCc6ccc(C#N)cc6)c(cc5OC)C2)c(OCc2ccc(C#N)cc2)c4)c(OCc2ccc(C#N)cc2)c3)c(OCc2ccc(C#N)cc2)c1
• 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: 19.4882 ± 0.00008 Å
• b: 14.12202 ± 0.00007 Å
• c: 28.65569 ± 0.00012 Å
• α: 90°
• β: 105.565 ± 0.0004°
• γ: 90°
• Cell volume: 7597.2 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No