Crystallography Open Database

Information card for entry 4346692

Preview

Coordinates	4346692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 Cl Co Cu N7
Calculated formula	C21 H24 Cl Co Cu N7
SMILES	[Cu]123([Co]456N(c7[n]1cccc7)CC[N]4(CCN5c1[n]2cccc1)CCN6c1[n]3cccc1)Cl
Title of publication	Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt-Copper Complexes.
Authors of publication	Eisenhart, Reed J.; Carlson, Rebecca K.; Clouston, Laura J.; Young, Jr, Victor G; Chen, Yu-Sheng; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	23
Pages of publication	11330 - 11338
a	14.6118 ± 0.0009 Å
b	9.9196 ± 0.0006 Å
c	14.6848 ± 0.0009 Å
α	90°
β	101.347 ± 0.001°
γ	90°
Cell volume	2086.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0357
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231927 (current)	2019-11-23	cif/ Adding structures of 4346692, 4346693, 4346694 via cif-deposit CGI script.	4346692.cif