Information card for entry 7157606

Structure parameters

• Formula: C22 H18 F3 I O4 S
• Calculated formula: C22 H18 F3 I O4 S
• SMILES: [I](c1ccccc1C(=C)c1ccccc1)c1ccc(OC)cc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Fluorinations of unsymmetrical diaryliodonium salts containing ortho-sidearms; influence of sidearm on selectivity.
• Authors of publication: Abudken, Ahmed M. H.; Hope, Eric G.; Singh, Kuldip; Stuart, Alison M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 31
• Pages of publication: 6140 - 6146
• a: 8.4537 ± 0.0014 Å
• b: 11.6591 ± 0.0019 Å
• c: 12.124 ± 0.002 Å
• α: 66.609 ± 0.002°
• β: 87.336 ± 0.003°
• γ: 76.601 ± 0.002°
• Cell volume: 1065.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No