Information card for entry 7231618

Structure parameters

• Common name: compound 1, Togni reagent I
• Formula: C10 H10 F3 I O
• Calculated formula: C10 H10 F3 I O
• Title of publication: Insight into trifluoromethylation ‒ experimental electron density for Togni reagent I
• Authors of publication: Wang, R.; Kalf, I.; Englert, U.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 60
• Pages of publication: 34287
• a: 9.1507 ± 0.0005 Å
• b: 9.0836 ± 0.0005 Å
• c: 13.3668 ± 0.0007 Å
• α: 90°
• β: 93.2446 ± 0.0016°
• γ: 90°
• Cell volume: 1109.28 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0271
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No