Information card for entry 1520562

Structure parameters

• Formula: C46 H46 Cl2 F6 O14 S2
• Calculated formula: C46 H46 Cl2 F6 O14 S2
• SMILES: ClCCl.S(=O)(=O)(Oc1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1cc(OS(=O)(=O)C(F)(F)F)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2)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: 11.616 ± 0.0003 Å
• b: 18.2419 ± 0.0005 Å
• c: 11.617 ± 0.0003 Å
• α: 90°
• β: 94.1589 ± 0.0015°
• γ: 90°
• Cell volume: 2455.14 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No