Crystallography Open Database

Information card for entry 4115874

Preview

Coordinates	4115874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H64 F12 N6 O24 P4 Ru2 S6
Calculated formula	C33 H64 F12 N6 O24 P4 Ru2 S6
SMILES	[Ru]([S]1[S]([Ru]([P](OC)(OC)OC)([P](OC)(OC)OC)([N]#CC)([N]#CC)[N]#CC)C(CC1)CC)([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	Allylic C-H Bond Activation on a Sulfur Center of a Disulfide-Bridged Diruthenium Complex with Concomitant Formation of C-S Bonds
Authors of publication	Md. Munkir Hossain; Yong-Shou Lin; Hiroyasu Sugiyama; Kazuko Matsumoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	172 - 173
a	12.624 ± 0.0005 Å
b	13.4087 ± 0.0005 Å
c	20.2605 ± 0.0007 Å
α	104.679 ± 0.001°
β	91.826 ± 0.001°
γ	91.535 ± 0.001°
Cell volume	3313.7 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
178929 (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 4/11/58.	4115874.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115874.cif
70426	2012-12-24	cif/ Adding structures of 4115874 via cif-deposit CGI script.	4115874.cif