Information card for entry 1576444

Structure parameters

• Formula: C30.75 H25.75 Cl2.25 O2
• Calculated formula: C30.75 H25.75 Cl2.25 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
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 4942 - 4947
• a: 19.8054 ± 0.0005 Å
• b: 23.0253 ± 0.0005 Å
• c: 25.2516 ± 0.0006 Å
• α: 90°
• β: 105.763 ± 0.002°
• γ: 90°
• Cell volume: 11082.3 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.2934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No