Crystallography Open Database

Information card for entry 1565677

Preview

Coordinates	1565677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 Cl2 Cu2 N4 O4
Calculated formula	C32 H32 Cl2 Cu2 N4 O4
SMILES	[Cu]123([Cu]4([Cl]1)([Cl]2)[N](=CC=[N]4c1ccc(OC)cc1)c1ccc(OC)cc1)[N](=CC=[N]3c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Copper complexes of 1,4-diazabutadiene ligands: Tuning of metal oxidation state and, application in catalytic C-C and C-N bond formation
Authors of publication	Mukherjee, Aparajita; Basu, Semanti; Bhattacharya, Samaresh
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	500
Pages of publication	119228
a	8.013 ± 0.0014 Å
b	11.717 ± 0.002 Å
c	34.489 ± 0.007 Å
α	90°
β	95.018 ± 0.011°
γ	90°
Cell volume	3225.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1912
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1833
Goodness-of-fit parameter for all reflections included in the refinement	0.921
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271351 (current)	2021-12-13	cif/ Adding structures of 1565676, 1565677 via cif-deposit CGI script.	1565677.cif