Crystallography Open Database

Information card for entry 4072294

Preview

Coordinates	4072294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Cl F3 N2 O2 Ru S
Calculated formula	C12 H14 Cl F3 N2 O2 Ru S
SMILES	[Ru]123456(Cl)(N(S(=O)(=O)C(F)(F)F)CCC[c]71[cH]2[cH]3[cH]4[cH]5[cH]67)[N]#CC
Title of publication	Well-Defined Triflylamide-Tethered Arene−Ru(Tsdpen) Complexes for Catalytic Asymmetric Hydrogenation of Ketones
Authors of publication	Ito, Masato; Endo, Yoshinori; Ikariya, Takao
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	23
Pages of publication	6053
a	11.781 ± 0.015 Å
b	9.656 ± 0.012 Å
c	14.3 ± 0.019 Å
α	90°
β	105.102 ± 0.016°
γ	90°
Cell volume	1571 ± 3 Å³
Cell temperature	193.1 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4072294.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072294.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072294.cif
44337	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072294 via cif-deposit CGI script.	4072294.cif