Information card for entry 4023564

Structure parameters

• Formula: C19 H15 F O4 S2
• Calculated formula: C19 H15 F O4 S2
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)(F)c1ccccc1)c1ccccc1
• Title of publication: Nucleophilic Fluoroalkylation of α,β-Enones, Arynes, and Alkynes with Fluorinated Sulfones: Probing the Hard/Soft Nature of Fluorinated Carbanions
• Authors of publication: Chuanfa Ni; Laijun Zhang; Jinbo Hu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5699 - 5713
• a: 8.9189 ± 0.0009 Å
• b: 15.2396 ± 0.0015 Å
• c: 13.4112 ± 0.0013 Å
• α: 90°
• β: 103.511 ± 0.002°
• γ: 90°
• Cell volume: 1772.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4023562
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No