Crystallography Open Database

Information card for entry 4068801

Preview

Coordinates	4068801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H44 I2 Ru2 S2
Calculated formula	C26 H44 I2 Ru2 S2
SMILES	I[Ru]123456([Ru]789%10(I)([S]1C(C)C)([S]2C(C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
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	10.9054 ± 0.0003 Å
b	15.2797 ± 0.0004 Å
c	18.1994 ± 0.0005 Å
α	90°
β	89.5676 ± 0.0009°
γ	90°
Cell volume	3032.5 ± 0.14 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for all reflections included in the refinement	0.0531
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.	4068801.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068801.cif
39979	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068799, 4068800, 4068801, 4068802, 4068803 via cif-deposit CGI script.	4068801.cif