Information card for entry 1554754

Structure parameters

• Formula: C108 H150 F12 N2 O18 P2
• Calculated formula: C108 H150 F12 N2 O18 P2
• SMILES: c1(ccc2c3c(ccc2c1COCc1c2ccc(OCCCC)c(c2ccc1OCCCC)COCc1c2ccc(OCCCC)c(c2ccc1OCCCC)COCc1c2ccc(c(c2ccc1OCCCC)COC3)OCCCC)OCCCC)OCCCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CCOc1cc(OCC)cc(C[N+]23CC[N+](Cc4cc(cc(c4)OCC)OCC)(CC2)CC3)c1.O.O
• Title of publication: Temperature-induced large amplitude conformational change in the complex of oxatub[4]arene revealed via rotaxane synthesis
• Authors of publication: Li, Dong-Hao; Yang, Liu-Pan; Chai, Hongxin; Jia, Fei; Ke, Hua; Jiang, Wei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1027
• a: 17.6358 ± 0.0009 Å
• b: 25.0174 ± 0.0012 Å
• c: 26.064 ± 0.0013 Å
• α: 90°
• β: 109.616 ± 0.002°
• γ: 90°
• Cell volume: 10832.1 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No