Crystallography Open Database

Information card for entry 4115244

Preview

Coordinates	4115244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H62 F12 N6 O25 P4 Ru2 S6
Calculated formula	C35 H62 F12 N6 O25 P4 Ru2 S6
SMILES	[Ru]([S]1[S]([Ru]([P](OC)(OC)OC)([P](OC)(OC)OC)([N]#CC)([N]#CC)[N]#CC)C(OCC#CC)C=C1)([P](OC)(OC)OC)([P](OC)(OC)OC)([N]#CC)([N]#CC)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Dehydration Reaction of Hydroxyl Substituted Alkenes and Alkynes on the Ru2S2 Complex
Authors of publication	Kazuko Matsumoto; Yoshihiro Moriya; Hiroyasu Sugiyama; Md. Munkir Hossain; Yong-Shou Lin
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13106 - 13113
a	12.48 ± 0.006 Å
b	34.563 ± 0.016 Å
c	15.179 ± 0.007 Å
α	90°
β	95.785 ± 0.01°
γ	90°
Cell volume	6514 ± 5 Å³
Cell temperature	124 ± 2 K
Ambient diffraction temperature	124 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.338
Residual factor for significantly intense reflections	0.1132
Weighted residual factors for significantly intense reflections	0.2492
Weighted residual factors for all reflections included in the refinement	0.3338
Goodness-of-fit parameter for all reflections included in the refinement	0.867
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178923 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52.	4115244.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115244.cif
68697	2012-11-20	cif/ Adding structures of 4115244 via cif-deposit CGI script.	4115244.cif