Crystallography Open Database

Information card for entry 1576444

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Coordinates	1576444.cif
Original paper (by DOI)	HTML

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
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 Å³
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 F_obs	No

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