Crystallography Open Database

Information card for entry 4109821

Preview

Coordinates	4109821.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[bis(3,6-di-tert-butyl-catechalato)(1-methylimidazole))copper(II)]
Formula	C44 H64 Cu2 N8 O4
Calculated formula	C44 H64 Cu2 N8 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	7.1324 ± 0.0007 Å
b	17.6776 ± 0.0017 Å
c	18.2915 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2306.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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.	4109821.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109821.cif
58599	2012-05-29	cif/ Adding structures of 4109821 via cif-deposit CGI script.	4109821.cif