Information card for entry 4134004

Structure parameters

• Formula: C32 H22 F8 N2 O4 S2
• Calculated formula: C32 H22 F8 N2 O4 S2
• SMILES: S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.FC(F)([n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 13.4071 ± 0.0005 Å
• b: 16.7792 ± 0.0006 Å
• c: 13.6377 ± 0.0005 Å
• α: 90°
• β: 95.202 ± 0.002°
• γ: 90°
• Cell volume: 3055.31 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 6
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No