Crystallography Open Database

Information card for entry 4081740

Preview

Coordinates	4081740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H88 Cl2 Co2 N4 O
Calculated formula	C60 H80 Cl2 Co2 N4 O2
SMILES	C1(C(C)=[N]([Co]2([N]=1c1c(cccc1C(C)C)C(C)C)[Cl][Co]1([N](=C(C(C)=[N]1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[Cl]2)c1c(cccc1C(C)C)C(C)C)C.O1CCOCC1
Title of publication	Synthesis and Characterization of Cobalt Complexes with Radical Anionic α-Diimine Ligands
Authors of publication	Yang, Xiao-Juan; Fan, Xiaohui; Zhao, Yanxia; Wang, Xuting; Liu, Bin; Su, Ji-Hu; Dong, Qingsong; Xu, Maolin; Wu, Biao
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	23
Pages of publication	6945
a	17.597 ± 0.004 Å
b	18.718 ± 0.005 Å
c	11.669 ± 0.003 Å
α	90°
β	124.579 ± 0.003°
γ	90°
Cell volume	3164.6 ± 1.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1838
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178706 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081740.cif
91748	2013-12-13	cif/ Adding structures of 4081740, 4081741, 4081742 via cif-deposit CGI script.	4081740.cif