Information card for entry 1550469

Structure parameters

• Formula: C2 H6 F3 N O6 S2
• Calculated formula: C2 H6 F3 N O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)(O[NH3+])C
• Title of publication: Aromatic C–H amination in hexafluoroisopropanol
• Authors of publication: D'Amato, Erica M.; Börgel, Jonas; Ritter, Tobias
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.9227 ± 0.0015 Å
• b: 18.531 ± 0.003 Å
• c: 5.5268 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 913.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No