Information card for entry 1520563

Structure parameters

• Formula: C48.75 H55.04 Cl2.25 F3 O12 S
• Calculated formula: C48.747 H54.93 Cl2.252 F3 O12 S
• SMILES: ClCCl.S(=O)(=O)(Oc1c2cc(OC)c(c1)Cc1c(OC)cc(Cc3c(OC)cc(Cc4cc(OC)c(Cc5c(OC)cc(C2)c(OC)c5)cc4OC)c(OC)c3)c(OC)c1)C(F)(F)F
• 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: 35.9931 ± 0.0011 Å
• b: 12.0648 ± 0.0004 Å
• c: 11.369 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4937 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No