Crystallography Open Database

Information card for entry 4115405

Preview

Coordinates	4115405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 Cl F3 O4 Ru2 S3
Calculated formula	C23 Cl F3 O4 Ru2 S3
SMILES	[Ru]123456([Ru]789%10([S]1C)([S]2C)([c]1([c]8(C)[c]9([c]7([c]%101C)C)C)C)Cl)([OH2])[c]1([c]3(C)[c]5([c]4([c]61C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Ruthenium-Catalyzed Propargylic Substitution Reaction of Propargylic Alcohols with Thiols: A General Synthetic Route to Propargylic Sulfides
Authors of publication	Youichi Inada; Yoshiaki Nishibayashi; Masanobu Hidai; Sakae Uemura
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	15172 - 15173
a	8.7183 ± 0.0003 Å
b	12.1533 ± 0.0006 Å
c	15.4338 ± 0.0009 Å
α	73.528 ± 0.002°
β	74.898 ± 0.002°
γ	78.929 ± 0.001°
Cell volume	1501.65 ± 0.13 Å³
Cell temperature	296.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.484
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.	4115405.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115405.cif
68876	2012-11-21	cif/ Adding structures of 4115405 via cif-deposit CGI script.	4115405.cif