Crystallography Open Database

Information card for entry 4068800

Preview

Coordinates	4068800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H46 Br2 Cl2 Ru2 S2
Calculated formula	C27 H46 Br2 Cl2 Ru2 S2
SMILES	[Ru]123456([Ru]789%10(Br)([S]1C(C)C)([S]2C(C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)(Br)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.ClCCl
Title of publication	Remarkable Effect of Halogens on Catalytic Activities of Thiolato-Bridged Diruthenium Complexes in Propargylic Substitution Reactions
Authors of publication	Tanabe, Yoshiaki; Kanao, Keiichiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	4
Pages of publication	1138
a	10.3998 ± 0.0008 Å
b	30.766 ± 0.002 Å
c	10.4445 ± 0.0012 Å
α	90°
β	77.749 ± 0.003°
γ	90°
Cell volume	3265.7 ± 0.5 Å³
Cell temperature	173.1 K
Number of distinct elements	6
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	0.0694
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71069 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.	4068800.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068800.cif
39979	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068799, 4068800, 4068801, 4068802, 4068803 via cif-deposit CGI script.	4068800.cif