Information card for entry 1552405

Structure parameters

• Formula: C8 H4 F6 I N O S
• Calculated formula: C8 H4 F6 I N O S
• SMILES: [I]1(N=S(=O)(c2c1cccc2)C(F)(F)F)C(F)(F)F
• Title of publication: Merging hypervalent iodine and sulfoximine chemistry: a new electrophilic trifluoromethylation reagent
• Authors of publication: Kalim, Jorna; Duhail, Thibaut; Le, Thanh-Nghi; Vanthuyne, Nicolas; Anselmi, Elsa; Togni, Antonio; Magnier, Emmanuel
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.1787 ± 0.0013 Å
• b: 10.1369 ± 0.0018 Å
• c: 15.408 ± 0.003 Å
• α: 90°
• β: 92.647 ± 0.003°
• γ: 90°
• Cell volume: 1120 ± 0.4 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101.2 K
• Number of distinct elements: 7
• 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: 0.0276
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No