Crystallography Open Database

Information card for entry 1567531

Preview

Coordinates	1567531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl2 N2
Calculated formula	C20 H18 Cl2 N2
SMILES	c1(ccc(cc1)Cl)[C@@H](CCC#N)[C@H](c1ccc(cc1)Cl)CCC#N
Title of publication	Organocopper(ii) complexes: new catalysts for carbon–carbon bond formation via electrochemical atom transfer radical addition (eATRA)
Authors of publication	Gonzálvez, Miguel A.; Su, Chuyi; Williams, Craig M.; Bernhardt, Paul V.
Journal of publication	Chemical Science
Year of publication	2022
a	10.5854 ± 0.0002 Å
b	11.8999 ± 0.0002 Å
c	7.675 ± 0.0001 Å
α	90°
β	110.688 ± 0.002°
γ	90°
Cell volume	904.44 ± 0.03 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 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	0.0308
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
277414 (current)	2022-08-27	cif/ Adding structures of 1567526, 1567527, 1567528, 1567529, 1567530, 1567531 via cif-deposit CGI script.	1567531.cif