Crystallography Open Database

Information card for entry 7059784

Preview

Coordinates	7059784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 Cl Cu N5 O10 Se
Calculated formula	C24 H16 Cl Cu N5 O3 Se
SMILES	[se]1nc2c(n1)ccc1C3=[O][Cu]4(Cl)(OC(=O)C3=CN(c21)CC)[n]1cccc2ccc3ccc[n]4c3c12
Title of publication	Formation of metal-radical species upon reduction of late transition metal complexes with heteroleptic ligands: an experimental and theoretical study
Authors of publication	Malček, Michal; Kožíšková, Júlia; Herich, Peter; Rapta, Peter; Stepanenko, Iryna; Arion, Vladimir B.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	30
Pages of publication	13195 - 13206
a	7.5617 ± 0.0002 Å
b	15.7974 ± 0.0003 Å
c	22.4261 ± 0.0007 Å
α	90°
β	91.725 ± 0.003°
γ	90°
Cell volume	2677.7 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0673
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
257827 (current)	2020-10-06	cif/ Updating files of 7059784, 7059785, 7059786 Original log message: Adding full bibliography for 7059784--7059786.cif.	7059784.cif
255074	2020-08-06	cif/ Updating files of 7059784, 7059785, 7059786 Original log message: Adding full bibliography for 7059784--7059786.cif.	7059784.cif
254273	2020-07-14	cif/ Adding structures of 7059784, 7059785, 7059786 via cif-deposit CGI script.	7059784.cif