Crystallography Open Database

Information card for entry 4342628

Preview

Coordinates	4342628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Cl2 F6 N4 O2 P Ru S
Calculated formula	C29 H27 Cl2 F6 N4 O2 P Ru S
SMILES	[Ru]123(Oc4c(cccc4)[S]3(=O)CC)([n]3c(c4[n]1cccc4)cccc3)[n]1ccccc1c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Enantioselective Syntheses of Sulfoxides in Octahedral Ruthenium(II) Complexes via a Chiral-at-Metal Strategy.
Authors of publication	Li, Zheng-Zheng; Wen, A-Hao; Yao, Su-Yang; Ye, Bao-Hui
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	6
Pages of publication	2726 - 2733
a	10.9404 ± 0.0002 Å
b	14.2532 ± 0.0002 Å
c	20.8005 ± 0.0004 Å
α	90°
β	101.441 ± 0.002°
γ	90°
Cell volume	3179.09 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179529 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/26.	4342628.cif
134778	2015-04-04	cif/ Updating files of 4342627, 4342628, 4342629, 4342630 Original log message: Adding full bibliography for 4342627--4342630.cif.	4342628.cif
133027	2015-03-05	cif/ Adding structures of 4342628 via cif-deposit CGI script.	4342628.cif