Information card for entry 7109787

Structure parameters

• Formula: C11 H10 F3 I O3
• Calculated formula: C11 H10 F3 I O3
• SMILES: [I]1(OC(c2c1cccc2)(C)C)OC(=O)C(F)(F)F
• Title of publication: Electrophilic fluorination using a hypervalent iodine reagent derived from fluoride
• Authors of publication: Gemma C. Geary; Eric G. Hope; Kuldip Singh; Alison M. Stuart
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9263
• a: 5.7763 ± 0.0013 Å
• b: 16.159 ± 0.004 Å
• c: 13.284 ± 0.003 Å
• α: 90°
• β: 95.205 ± 0.004°
• γ: 90°
• Cell volume: 1234.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No