Crystallography Open Database

Information card for entry 4109330

Preview

Coordinates	4109330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 Cl F3 O3 Ru2 S3
Calculated formula	C35 H46 Cl F3 O3 Ru2 S3
SMILES	[Ru]123456([Ru]789%10(Cl)([S]1C)([S]2C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)(=C=C=C(C1CC1)c1ccccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Ruthenium-Catalyzed Reactions of 1-Cyclopropyl-2-propyn-1-ols with Anilines and Water via Allenylidene Intermediates: Selective Preparation of Tri- and Tetrasubstituted Conjugated Enynes
Authors of publication	Yoshihiro Yamauchi; Gen Onodera; Ken Sakata; Masahiro Yuki; Yoshihiro Miyake; Sakae Uemura; Yoshiaki Nishibayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5175 - 5179
a	13.1648 ± 0.0004 Å
b	17.9501 ± 0.0007 Å
c	16.4012 ± 0.0007 Å
α	90°
β	106.72 ± 0.0019°
γ	90°
Cell volume	3711.9 ± 0.2 Å³
Cell temperature	173.1 K
Number of distinct elements	7
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	0.041
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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.	4109330.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109330.cif
58096	2012-05-25	cif/ Adding structures of 4109330 via cif-deposit CGI script.	4109330.cif