Crystallography Open Database

Information card for entry 7131869

Preview

Coordinates	7131869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 Cl N2
Calculated formula	C24 H17 Cl N2
SMILES	Clc1nc(c2c(c1)cccc2)c1c2c(n(c1c1ccccc1)C)cccc2
Title of publication	A transition metal- and photosensitizer-free approach for site-selective (hetero)arylation of polychlorinated heteroarenes
Authors of publication	Cheng, Xiuliang; He, Yuhang; Song, Silin; Lin, Yu-Mei; Gong, Lei
Journal of publication	Chemical Communications
Year of publication	2023
a	9.2175 ± 0.0006 Å
b	10.4599 ± 0.0007 Å
c	10.9144 ± 0.0007 Å
α	97.41 ± 0.005°
β	109.977 ± 0.006°
γ	103.615 ± 0.005°
Cell volume	935.6 ± 0.12 Å³
Cell temperature	233.01 ± 0.1 K
Ambient diffraction temperature	233.01 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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

Version history

Revision	Date	Message	Files
285156 (current)	2023-07-12	cif/ Adding structures of 7131869, 7131870, 7131871, 7131872, 7131873 via cif-deposit CGI script.	7131869.cif