Crystallography Open Database

Information card for entry 4075101

Preview

Coordinates	4075101.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(3,5-dimethylpyrazol-1-yl)acetato-chloro- (2-tolylvinylidene-triphenylphosphine)-ruthenium(ii)
Formula	C40 H40 Cl3 N4 O2 P Ru
Calculated formula	C40 H40 Cl3 N4 O2 P Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)(OC(=O)C(n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)=C=Cc1ccc(cc1)C.ClCCl
Title of publication	Ruthenium Carbene, Vinylidene, and Allenylidene Complexes with a Bis(3,5-dimethylpyrazol-1-yl)acetato Heteroscorpionate Ligand
Authors of publication	Kopf, Henning; Pietraszuk, Cezary; Hübner, Eike; Burzlaff, Nicolai
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	10
Pages of publication	2533
a	18.722 ± 0.011 Å
b	8.699 ± 0.004 Å
c	24.36 ± 0.014 Å
α	90°
β	99.21 ± 0.04°
γ	90°
Cell volume	3916 ± 4 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	7
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	0.145
Residual factor for significantly intense reflections	0.1011
Weighted residual factors for significantly intense reflections	0.2501
Weighted residual factors for all reflections included in the refinement	0.2732
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178640 (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 4/07/51.	4075101.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075101.cif
49072	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075101, 4075102, 4075103, 4075104, 4075105 via cif-deposit CGI script.	4075101.cif