Information card for entry 7130585

Structure parameters

• Formula: C16 H14 Cu F6 N4 O6 S2
• Calculated formula: C16 H14 Cu F6 N4 O6 S2
• 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: 7.9129 ± 0.0003 Å
• b: 24.4411 ± 0.001 Å
• c: 11.8839 ± 0.0005 Å
• α: 90°
• β: 93.087 ± 0.003°
• γ: 90°
• Cell volume: 2295.01 ± 0.16 ų
• Cell temperature: 149.82 K
• Ambient diffraction temperature: 149.82 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: 0.084
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No