Information card for entry 7130587

Structure parameters

• Formula: C17 H11 F6 N3 O7 S3
• Calculated formula: C17 H11 F6 N3 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: 29.7305 ± 0.0011 Å
• b: 8.0563 ± 0.0003 Å
• c: 22.7955 ± 0.0009 Å
• α: 90°
• β: 128.183 ± 0.002°
• γ: 90°
• Cell volume: 4291.7 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No