Crystallography Open Database

Information card for entry 4066138

Preview

Coordinates	4066138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 Cl4 N4 Ru
Calculated formula	C44 H50 Cl4 N4 Ru
SMILES	[Ru](Cl)(Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=C1C=C(c2ccccc12)c1ccccc1)=C1N(C(=C(N1C)C)C)C.C(Cl)Cl
Title of publication	Ruthenium Complexes Bearing Two N-Heterocyclic Carbene Ligands in Low Catalyst Loading Olefin Metathesis Reactions
Authors of publication	Bantreil, Xavier; Randall, Rebecca A. M.; Slawin, Alexandra M. Z.; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	13
Pages of publication	3007
a	8.579 ± 0.003 Å
b	14.41 ± 0.005 Å
c	17.937 ± 0.005 Å
α	87.16 ± 0.02°
β	76.891 ± 0.019°
γ	84.041 ± 0.016°
Cell volume	2147.2 ± 1.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1002
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.2388
Weighted residual factors for all reflections included in the refinement	0.258
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4066138.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066138.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066138.cif
33802	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066138 via cif-deposit CGI script.	4066138.cif