Information card for entry 1520566

Structure parameters

• Formula: C51 H55 F9 O16 S3
• Calculated formula: C51 H55 F9 O16 S3
• SMILES: S(=O)(=O)(Oc1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OS(=O)(=O)C(F)(F)F)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OS(=O)(=O)C(F)(F)F)cc(c(OC)c1)C2)C(F)(F)F.CCCCCC
• Title of publication: Activation-Enabled Syntheses of Functionalized Pillar[5]arene Derivatives.
• Authors of publication: Han, Jie; Hou, Xisen; Ke, Chenfeng; Zhang, Huacheng; Strutt, Nathan L.; Stern, Charlotte L.; Stoddart, J. Fraser
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3260 - 3263
• a: 20.6289 ± 0.0011 Å
• b: 22.2856 ± 0.0013 Å
• c: 24.1696 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11111.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.96 K
• Number of distinct elements: 5
• 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: 0.1801
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.3006
• Weighted residual factors for all reflections included in the refinement: 0.3487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No