Information card for entry 7129569

Structure parameters

• Formula: C86 H20 Al3 F108 O12 S6
• Calculated formula: C86 H20 Al3 F108 O12 S6
• Title of publication: A Cationic Sulfur-Hydrocarbon Triradical with an Excited Quartet State
• Authors of publication: Tang, Shuxuan; Ruan, Huapeng; Hu, Zhao-Bo; Zhao, Yue; Song, You; Wang, Xinping
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 27.8747 ± 0.0014 Å
• b: 20.9396 ± 0.0011 Å
• c: 21.1968 ± 0.0011 Å
• α: 90°
• β: 95.191 ± 0.003°
• γ: 90°
• Cell volume: 12321.5 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.1179
• Weighted residual factors for significantly intense reflections: 0.2472
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No