Information card for entry 7157603

Structure parameters

• Formula: C16 H18 B F4 I O2
• Calculated formula: C16 H18 B F4 I O2
• SMILES: [I](c1ccccc1C(O)(C)C)c1ccc(OC)cc1.[B](F)(F)(F)[F-]
• 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: 7.4922 ± 0.0019 Å
• b: 10.184 ± 0.003 Å
• c: 11.624 ± 0.003 Å
• α: 87.81 ± 0.004°
• β: 75.567 ± 0.004°
• γ: 79.756 ± 0.004°
• Cell volume: 845.2 ± 0.4 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: 0.03
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No