Crystallography Open Database

Information card for entry 7131873

Preview

Coordinates	7131873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Cl F3 N2
Calculated formula	C20 H12 Cl F3 N2
SMILES	Clc1c(ncc(c1)C(F)(F)F)c1c([nH]c2c1cccc2)c1ccccc1
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	31.8395 ± 0.0003 Å
b	31.8395 ± 0.0003 Å
c	8.583 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	7535.33 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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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