Crystallography Open Database

Information card for entry 4068771

Preview

Coordinates	4068771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 Cl4 N5 O P Ru S
Calculated formula	C37 H36 Cl4 N5 O P Ru S
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S](=O)(C)C)(Cl)[n]3c(n4[n]2ccc4)cccc3c2[n]1c1c(n2C)cccc1.[Cl-].ClCCl
Title of publication	Construction of Highly Active Ruthenium(II) NNN Complex Catalysts Bearing a Pyridyl-Supported Pyrazolyl-Imidazolyl Ligand for Transfer Hydrogenation of Ketones
Authors of publication	Zeng, Fanlong; Yu, Zhengkun
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	6
Pages of publication	1855
a	10.3359 ± 0.001 Å
b	10.9327 ± 0.0011 Å
c	18.5189 ± 0.0019 Å
α	74.2 ± 0.002°
β	74.175 ± 0.002°
γ	85.627 ± 0.002°
Cell volume	1937.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	0.858
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
178577 (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 4/06/87.	4068771.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068771.cif
39966	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068769, 4068770, 4068771 via cif-deposit CGI script.	4068771.cif