Information card for entry 4134003

Structure parameters

• Formula: C15 H12 F8 N2 O4 S2
• Calculated formula: C15 H12 F8 N2 O4 S2
• SMILES: S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.FC(F)([n+]1ccccc1)c1ccc(cc1)C
• Title of publication: Frustrated Lewis pair meditated selective single fluoride substitution in trifluoromethyl groups.
• Authors of publication: Mandal, Dipendu; Gupta, Richa; Jaiswal, Amit K.; Young, Rowan D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.0743 ± 0.0002 Å
• b: 13.3745 ± 0.0004 Å
• c: 18.9008 ± 0.0006 Å
• α: 72.286 ± 0.001°
• β: 88.944 ± 0.001°
• γ: 84.437 ± 0.001°
• Cell volume: 1935.03 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.11 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: 0.0542
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No