Crystallography Open Database

Information card for entry 4107517

Preview

Coordinates	4107517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 Cl2 Ru2 S2
Calculated formula	C38 H46 Cl2 Ru2 S2
SMILES	[Ru]123456([Ru]789%10([S]1C)([S]2C)([c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)C#CC(=C(c1ccccc1)c1ccccc1)Cl)(Cl)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
Title of publication	Ruthenium-Catalyzed Vinylic Substitution Reactions with Nucleophiles via Butatrienylidene Intermediates
Authors of publication	Yoshihiro Yamauchi; Masahiro Yuki; Yoshiaki Tanabe; Yoshihiro Miyake; Youichi Inada; Sakae Uemura; Yoshiaki Nishibayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2908 - 2909
a	8.8042 ± 0.0001 Å
b	24.7788 ± 0.0003 Å
c	17.0166 ± 0.0003 Å
α	90°
β	101.457 ± 0.0002°
γ	90°
Cell volume	3638.33 ± 0.09 Å³
Cell temperature	173.1 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	0.03
Weighted residual factors for all reflections included in the refinement	0.0754
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	Yes
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.	4107517.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107517.cif
55203	2012-05-04	cif/ Adding structures of 4107517 via cif-deposit CGI script.	4107517.cif