Information card for entry 4023565

Structure parameters

• Formula: C28 H21 F O5 S2
• Calculated formula: C28 H21 F O5 S2
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)(F)C(=C/C(=O)c1ccccc1)/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: 16.2012 ± 0.0012 Å
• b: 16.2809 ± 0.0012 Å
• c: 19.432 ± 0.0014 Å
• α: 90°
• β: 104.247 ± 0.001°
• γ: 90°
• Cell volume: 4967.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4023563
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No