Information card for entry 7155803

Structure parameters

• Chemical name: bis(4-methoxyphenyl)(phenyl)sulfonium trifluoromethanesulfonate
• Formula: C21 H19 F3 O5 S2
• Calculated formula: C21 H19 F3 O5 S2
• SMILES: [S+](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Mild Synthesis of Triarylsulfonium Salts with Arynes
• Authors of publication: Zhang, Lei; Li, Xiaojin; Sun, Yan; Zhao, Weizhao; Luo, Fan; Huang, Xin; Lin, Lihui; Yang, Ying; Peng, Bo
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.9672 ± 0.0003 Å
• b: 22.0738 ± 0.0006 Å
• c: 11.2978 ± 0.0003 Å
• α: 90°
• β: 99.418 ± 0.002°
• γ: 90°
• Cell volume: 2206.15 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.3042
• Weighted residual factors for all reflections included in the refinement: 0.3336
• Goodness-of-fit parameter for all reflections included in the refinement: 2.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No