Information card for entry 1520564

Structure parameters

• Formula: C51 H58 F6 O14 S2
• Calculated formula: C51 H58 F6 O14 S2
• SMILES: S(=O)(=O)(Oc1cc2c(OC)cc1Cc1cc(OS(=O)(=O)C(F)(F)F)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)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: 11.3045 ± 0.0007 Å
• b: 12.1357 ± 0.0007 Å
• c: 37.187 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5101.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No