Information card for entry 1565103

Structure parameters

• Formula: C16 H17 Cl2 F6 I N2 O6 S2
• Calculated formula: C16 H17 Cl2 F6 I N2 O6 S2
• SMILES: [I](OS(=O)(=O)C(F)(F)F)([n]1ccc(N(C)C)cc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Lewis acid activation of Weiss’ reagents ([PhI(Pyr) ₂ ] ²⁺ ) with boranes and isolation of [PhI(4-DMAP)] ²⁺
• Authors of publication: Bakro, Aseel; Sharp-Bucknall, Lachlan; Poynder, Tiffany B.; Clegg, Jack K.; Wilson, David J. D.; Dutton, Jason L.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 91
• Pages of publication: 12163 - 12166
• a: 27.0219 ± 0.0003 Å
• b: 9.8218 ± 0.0001 Å
• c: 18.6325 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4945.13 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0344
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No