Information card for entry 1544233

Structure parameters

• Formula: C26 H22 F3 N3 O4 S2
• Calculated formula: C26 H22 F3 N3 O4 S2
• SMILES: S(=O)(=O)(N(C1=NCC[C@@]2(S1)[C@@H](C(F)(F)F)CCc1c2cccc1)c1ccccc1)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N(C1=NCC[C@]2(S1)[C@H](C(F)(F)F)CCc1c2cccc1)c1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: The dual role of thiourea in the thiotrifluoromethylation of alkenes.
• Authors of publication: Ricci, Paolo; Khotavivattana, Tanatorn; Pfeifer, Lukas; Médebielle, Maurice; Morphy, John Richard; Gouverneur, Véronique
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1195 - 1199
• a: 7.4653 ± 0.0002 Å
• b: 9.9343 ± 0.0004 Å
• c: 17.6618 ± 0.0005 Å
• α: 89.239 ± 0.003°
• β: 85.681 ± 0.002°
• γ: 72.865 ± 0.003°
• Cell volume: 1248.09 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0363
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No