Information card for entry 7130582

Structure parameters

• Formula: C20 H26 F6 N6 O7 S3
• Calculated formula: C20 H26 F6 N6 O7 S3
• SMILES: S(=O)([n+]1ccc(N(C)C)cc1)[n+]1ccc(N(C)C)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.CC#N.CC#N
• Title of publication: Synthesis and reactivity of donor stabilized thionylium (SO2+) dications
• Authors of publication: Andrews, Ryan; De Backere, John; Stephan, Douglas W.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.7593 ± 0.001 Å
• b: 12.185 ± 0.0014 Å
• c: 13.8693 ± 0.0015 Å
• α: 108.767 ± 0.005°
• β: 107.547 ± 0.004°
• γ: 94.641 ± 0.003°
• Cell volume: 1459.8 ± 0.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1125
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No