Crystallography Open Database

Information card for entry 4109818

Preview

Coordinates	4109818.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[bis(3,6-di-tert-butyl-o-benzosemiquinonato)(pyridine)copper(II)] toluene solvate
Formula	C40 H52 Cu N O4
Calculated formula	C40 H45 Cu N O4
Title of publication	Ligand Effects on the Ferro- to Antiferromagnetic Exchange Ratio in Bis(o-Semiquinonato)copper(II)
Authors of publication	Victor I. Ovcharenko; Elena V. Gorelik; Sergey V. Fokin; Galina V. Romanenko; Vladimir N. Ikorskii; Anna V. Krashilina; Vladimir K. Cherkasov; Gleb A. Abakumov
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10512 - 10521
a	10.3509 ± 0.0015 Å
b	10.3509 ± 0.0015 Å
c	36.281 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3887.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109818.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109818.cif
58596	2012-05-29	cif/ Adding structures of 4109818 via cif-deposit CGI script.	4109818.cif