Information card for entry 1547870

Structure parameters

• Formula: C80 H104 O12
• Calculated formula: C80 H104 O12
• SMILES: O1Cc2c(OCCCC)ccc3c2ccc(OCCCC)c3COCc2c3ccc(OCCCC)c(COCc4c(OCCCC)ccc5c4ccc(OCCCC)c5COCc4c5ccc(OCCCC)c(C1)c5ccc4OCCCC)c3ccc2OCCCC
• Title of publication: Effects of side chains of oxatub[4]arene on its conformational interconversion, molecular recognition and macroscopic self-assembly
• Authors of publication: Yang, Liu-Pan; Jia, Fei; Pan, Fangfang; Pan, Zhi-Sheng; Rissanen, Kari; Jiang, Wei
• Journal of publication: Chemical Communications
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 93
• Pages of publication: 12572 - 12575
• a: 18.8502 ± 0.0005 Å
• b: 9.25277 ± 0.00017 Å
• c: 20.4322 ± 0.0005 Å
• α: 90°
• β: 106.169 ± 0.003°
• γ: 90°
• Cell volume: 3422.75 ± 0.15 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0756
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No