Information card for entry 1576445

Structure parameters

• Formula: C60 H44 F6 O8 S2
• Calculated formula: C60 H44 F6 O8 S2
• Title of publication: Self-Induced Charge Transfer Activation Enables Metal-Free C–H Coupling of Polycyclic Aromatic Hydrocarbons under Photo Irradiation
• Authors of publication: Kurokawa, Kazuma; Kohyama, Aki; Kuroda, Yusuke; Tao-Kakuyama, Keisuke; Takikawa, Hiroshi; Takasu, Kiyosei
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 11.2328 ± 0.0004 Å
• b: 11.3152 ± 0.0005 Å
• c: 24.1172 ± 0.0008 Å
• α: 97.562 ± 0.003°
• β: 99.303 ± 0.003°
• γ: 91.481 ± 0.003°
• Cell volume: 2995.2 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2568
• Weighted residual factors for all reflections included in the refinement: 0.2774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No