Crystallography Open Database

Information card for entry 4071510

Preview

Coordinates	4071510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 Cl N5 O P Ru S
Calculated formula	C37 H35 Cl N5 O P Ru S
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S](=O)(C)C)(Cl)[n]3c(n4[n]2c(cc4C)C)cccc3c2n1c1c(n2)cccc1
Title of publication	Exceptionally Efficient Unsymmetrical Ruthenium(II) NNN Complex Catalysts Bearing a Pyridyl-Based Pyrazolyl−Imidazolyl Ligand for Transfer Hydrogenation of Ketones
Authors of publication	Zeng, Fanlong; Yu, Zhengkun
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	13
Pages of publication	2898
a	16.3548 ± 0.0012 Å
b	11.1683 ± 0.0008 Å
c	19.8291 ± 0.0014 Å
α	90°
β	107.635 ± 0.001°
γ	90°
Cell volume	3451.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0736
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
178604 (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 4/07/15.	4071510.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071510.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071510.cif
43877	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071509, 4071510 via cif-deposit CGI script.	4071510.cif