Information card for entry 7128178

Structure parameters

• Formula: C8 H10 Cl F3 N2 O3 S
• Calculated formula: C8 H10 Cl F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.Clc1c(N(C)C)cc[nH+]c1
• Title of publication: On the activation of PhICl₂ with pyridine.
• Authors of publication: Poynder, Tiffany B.; Chamorro Orué, Analia I; Tania, ?; Sharp-Bucknall, Lachlan; Flynn, Matthew T.; Wilson, David J. D.; Athukorala Arachchige, Kasun S.; Clegg, Jack K.; Dutton, Jason L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 40
• Pages of publication: 4970 - 4973
• a: 7.7784 ± 0.0002 Å
• b: 9.3743 ± 0.0002 Å
• c: 16.8499 ± 0.0005 Å
• α: 90°
• β: 95.923 ± 0.003°
• γ: 90°
• Cell volume: 1222.09 ± 0.06 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No