Crystallography Open Database

Information card for entry 4327165

Preview

Coordinates	4327165.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	<i>bis</i>{η^5^-Pentamethylcyclopentadienyl- (μ-pyridine-2-thiolate-κ^2^ N,S)-ruthenium (III)} tetraphenylborate
Formula	C39 H39 B N Ru S
Calculated formula	C39 H39 B N Ru S
Title of publication	Facile O-H Bond Activation in Alcohols by [Cp*RuCl(iPr2PSX)] (X = Pyridyl, Quinolyl): a Route to Ruthenium(IV) Hydrido(alkoxo) Derivatives
Authors of publication	Manuel Jiménez-Tenorio; M. Carmen Puerta; Pedro Valerga
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	12399 - 12401
a	12.003 ± 0.002 Å
b	13.933 ± 0.003 Å
c	19.372 ± 0.004 Å
α	90°
β	96.89 ± 0.03°
γ	90°
Cell volume	3216.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
179374 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/71.	4327165.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4327165.cif
49944	2012-03-29	../uploads/cif-deposit/cod/cif Adding structures of 4327165 via cif-deposit CGI script.	4327165.cif