Information card for entry 1576441

Structure parameters

• Formula: C35 H23 Cl3 O2
• Calculated formula: C35 H23 Cl3 O2
• 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: 13.3054 ± 0.0003 Å
• b: 17.9492 ± 0.0003 Å
• c: 12.5807 ± 0.0003 Å
• α: 90°
• β: 116.469 ± 0.003°
• γ: 90°
• Cell volume: 2689.59 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No