Crystallography Open Database

Information card for entry 4075618

Preview

Coordinates	4075618.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(IMes)Cu(OAc)
Formula	C23 H27 Cu N2 O2
Calculated formula	C23 H27 Cu N2 O2
SMILES	[Cu](OC(=O)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Bimolecular Formation of Alkanes
Authors of publication	Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R.; Petersen, Jeffrey L.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	17
Pages of publication	4097
a	9.428 ± 0.0006 Å
b	20.0375 ± 0.0012 Å
c	11.9928 ± 0.0008 Å
α	90°
β	104.074 ± 0.001°
γ	90°
Cell volume	2197.6 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0754
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178645 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/56.	4075618.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075618.cif
49355	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075617, 4075618, 4075619 via cif-deposit CGI script.	4075618.cif