Information card for entry 1552404

Structure parameters

• Formula: C7 H4 Cl F3 I N O S
• Calculated formula: C7 H4 Cl F3 I N O S
• SMILES: [I]1(Cl)N=[S@@](=O)(C(F)(F)F)c2ccccc12
• 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: 5.1427 ± 0.0006 Å
• b: 7.2141 ± 0.0009 Å
• c: 27.595 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1023.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No