Information card for entry 7130586

Structure parameters

• Formula: C16 H14 F6 N4 O7 S3
• Calculated formula: C16 H14 F6 N4 O7 S3
• 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: 16.5696 ± 0.0019 Å
• b: 12.2385 ± 0.0013 Å
• c: 22.989 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4661.9 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No