Information card for entry 1520561

Structure parameters

• Formula: C51 H58 F6 O14 S2
• Calculated formula: C51 H58 F6 O14 S2
• SMILES: S(=O)(=O)(Oc1cc2Cc3c(OC)cc(c(OS(=O)(=O)C(F)(F)F)c3)Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc1cc2OC)cc5OC)cc4OC)cc3OC)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: 11.2709 ± 0.0006 Å
• b: 11.7647 ± 0.0006 Å
• c: 20.1194 ± 0.0009 Å
• α: 88.271 ± 0.004°
• β: 83.035 ± 0.003°
• γ: 86.352 ± 0.004°
• Cell volume: 2642.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.2897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No