Crystallography Open Database

Information card for entry 4072295

Preview

Coordinates	4072295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 F3 N4 O4 Ru S2
Calculated formula	C32 H33 F3 N4 O4 Ru S2
SMILES	[Ru]1234567(N(S(=O)(=O)C(F)(F)F)CC[c]82[cH]3[cH]4[cH]5[cH]6[cH]78)[NH2][C@H]([C@@H](N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1.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	10.3427 ± 0.0018 Å
b	13.9319 ± 0.0018 Å
c	11.2884 ± 0.0019 Å
α	90°
β	99.369 ± 0.01°
γ	90°
Cell volume	1604.9 ± 0.4 Å³
Cell temperature	193.1 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for all reflections included in the refinement	0.1132
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.	4072295.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072295.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072295.cif
44338	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072295 via cif-deposit CGI script.	4072295.cif