Crystallography Open Database

Information card for entry 4066016

Preview

Coordinates	4066016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H51 P3 Ru S2
Calculated formula	C50 H51 P3 Ru S2
SMILES	[Ru]12(Sc3c(cccc3C)C)(Sc3c(cccc3C)C)[P](CC[P]1(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Carbon−Hydrogen Bond Cleavage Reaction in 5-Coordinate Bis(2,6-dimethylbenzenethiolato)ruthenium(II) Complexes
Authors of publication	Hirano, Masafumi; Togashi, Sayaka; Ito, Muneaki; Sakaguchi, Yuko; Komine, Nobuyuki; Komiya, Sanshiro
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	14
Pages of publication	3146
a	13.2 ± 0.2 Å
b	24.1 ± 0.3 Å
c	14.8 ± 0.2 Å
α	90°
β	107 ± 1°
γ	90°
Cell volume	4502 ± 11 Å³
Cell temperature	270.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.179
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4066016.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066016.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066016.cif
33755	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066016, 4066017, 4066018 via cif-deposit CGI script.	4066016.cif