Crystallography Open Database

Information card for entry 4066154

Preview

Coordinates	4066154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H34 Cu I N4
Calculated formula	C35 H34 Cu I N4
SMILES	I[Cu]=C1N(C=CN1C(=N\c1c(cc(cc1C)C)C)\c1ccccc1)C(=N\c1c(cc(cc1C)C)C)\c1ccccc1
Title of publication	Synthesis and Structural Characterization of the First Copper(I) Complexes with Bis(imino)-N-heterocyclic Carbene NCN Pincer Ligands
Authors of publication	Al Thagfi, Jameel; Dastgir, Sarim; Lough, Alan J.; Lavoie, Gino G.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	14
Pages of publication	3133
a	7.6786 ± 0.0003 Å
b	12.9696 ± 0.0009 Å
c	17.1766 ± 0.0012 Å
α	77.56 ± 0.03°
β	80.64 ± 0.03°
γ	78.56 ± 0.03°
Cell volume	1624.3 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1333
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1722
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178553 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/61.	4066154.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066154.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066154.cif
33807	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066151, 4066152, 4066153, 4066154 via cif-deposit CGI script.	4066154.cif