Crystallography Open Database

Information card for entry 4075103

Preview

Coordinates	4075103.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(3,5-dimethylpyrazol-1-yl)acetato-chloro- (2-oxacyclohexylidene)-triphenylphosphine-ruthenium(ii)
Formula	C35 H38 Cl N4 O3 P Ru
Calculated formula	C35 H38 Cl N4 O3 P Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(OC(=O)C(n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(Cl)=C1OCCCC1
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	10.254 ± 0.003 Å
b	14.407 ± 0.006 Å
c	22.05 ± 0.008 Å
α	90°
β	92.597 ± 0.018°
γ	90°
Cell volume	3254 ± 2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4075103.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075103.cif
49072	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075101, 4075102, 4075103, 4075104, 4075105 via cif-deposit CGI script.	4075103.cif