Information card for entry 7108543

Structure parameters

• Formula: C88 H112 O16
• Calculated formula: C88 H112 O16
• SMILES: O(c1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2)CC
• Title of publication: Pillar[n]arenes (n = 8-10) with two cavities: synthesis, structures and complexing properties
• Authors of publication: Jun-Li Hou; Xiao-Bo Hu; Zhenxia Chen; Lei Chen; Ling Zhang; Zhan-Ting Li
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10999
• a: 11.5582 ± 0.0015 Å
• b: 23.309 ± 0.003 Å
• c: 34.534 ± 0.004 Å
• α: 90°
• β: 95.489 ± 0.002°
• γ: 90°
• Cell volume: 9261 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No