Crystallography Open Database

Information card for entry 4109816

Preview

Coordinates	4109816.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(3,6-di-tert-butyl-o-benzosemiquinonato)copper(II)
Formula	C28 H40 Cu O4
Calculated formula	C28 H40 Cu O4
SMILES	c12c(C(C)(C)C)ccc(C(C)(C)C)c2O[Cu]2(Oc3c(c(C(C)(C)C)ccc3C(C)(C)C)O2)O1
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	9.859 ± 0.002 Å
b	11.654 ± 0.003 Å
c	12.09 ± 0.003 Å
α	90°
β	94.391 ± 0.005°
γ	90°
Cell volume	1385 ± 0.6 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	0.57
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.	4109816.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109816.cif
58594	2012-05-29	cif/ Adding structures of 4109816 via cif-deposit CGI script.	4109816.cif