Crystallography Open Database

Information card for entry 4109819

Preview

Coordinates	4109819.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[bis(3,6-di-tert-butyl-o-benzosemiquinonato) (1,4-diazabicyclo(2,2,2)octane)copper(II)]
Formula	C34 H52 Cu N2 O4
Calculated formula	C34 H40 Cu N2 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	19.725 ± 0.012 Å
b	7.996 ± 0.004 Å
c	13.812 ± 0.01 Å
α	90°
β	126.653 ± 0.017°
γ	90°
Cell volume	1747.7 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1014
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	4109819.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109819.cif
58597	2012-05-29	cif/ Adding structures of 4109819 via cif-deposit CGI script.	4109819.cif