Crystallography Open Database

Information card for entry 4085644

Preview

Coordinates	4085644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl O6 Ru S4
Calculated formula	C20 H29 Cl O6 Ru S4
SMILES	C1(=CC(c2ccccc2)=[O][Ru]2341[S]1CC[S]2CCC[S]3CC[S]4CCC1)OC.Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, Spectroscopic and Theoretical Studies of Ruthenafuran and Osmafuran Prepared by Activation of Ynone in Alcohol
Authors of publication	Tsui, Wai-Kuen; Chung, Lai-Hon; Tsang, Wai-Him; Yeung, Chi-Fung; Chiu, Chun-Hong; Lo, Hoi-Shing; Wong, Chun-Yuen
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	6
Pages of publication	1005
a	9.4805 ± 0.0004 Å
b	11.4022 ± 0.0004 Å
c	12.9735 ± 0.0004 Å
α	75.48 ± 0.003°
β	71.716 ± 0.004°
γ	78.169 ± 0.003°
Cell volume	1276.84 ± 0.09 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178745 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/56.	4085644.cif
134420	2015-03-26	cif/ Adding structures of 4085644, 4085645 via cif-deposit CGI script.	4085644.cif