Crystallography Open Database

Information card for entry 4069191

Preview

Coordinates	4069191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H81 Cl2 N2 P Ru
Calculated formula	C60 H81 Cl2 N2 P Ru
SMILES	[Ru](Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)(=C1N(c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)=C1c2ccccc2C(=C1)c1ccccc1
Title of publication	Indenylidene Ruthenium Complex Bearing a Sterically Demanding NHC Ligand: An Efficient Catalyst for Olefin Metathesis at Room Temperature
Authors of publication	Clavier, Hervé; Urbina-Blanco, César A.; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	9
Pages of publication	2848
a	26.7399 ± 0.0009 Å
b	23.5236 ± 0.0007 Å
c	20.4693 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	12875.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178580 (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 4/06/91.	4069191.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069191.cif
40176	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069191 via cif-deposit CGI script.	4069191.cif