Crystallography Open Database

Information card for entry 4121302

Preview

Coordinates	4121302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 F6 N2 O2 P Ru S
Calculated formula	C19 H23 F6 N2 O2 P Ru S
SMILES	[Ru]12345([S](=O)(CCC[c]61[cH]5[cH]4[cH]3[cH]26)c1ccc(OC)cc1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A Chiral Sulfoxide-Ligated Ruthenium Complex for Asymmetric Catalysis: Enantio- and Regioselective Allylic Substitution
Authors of publication	Barry M. Trost; Meera Rao; André P. Dieskau
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18697 - 18704
a	6.6143 ± 0.0006 Å
b	16.613 ± 0.0015 Å
c	20.6633 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2270.6 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121302.cif
107499	2014-03-19	cif/ Adding structures of 4121302 via cif-deposit CGI script.	4121302.cif