Crystallography Open Database

Information card for entry 4065875

Preview

Coordinates	4065875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Cl F3 N2 O2 Rh S
Calculated formula	C15 H21 Cl F3 N2 O2 Rh S
SMILES	[Rh]12345(Cl)(N(S(=O)(=O)C(F)(F)F)CCC[c]61[c]2([c]3([c]4([c]56C)C)C)C)[N]#CC
Title of publication	Bifunctional Triflylamide-Tethered Cp′Rh and Cp′Ir Complexes: A New Entry for Asymmetric Hydrogenation Catalysts
Authors of publication	Ito, Masato; Endo, Yoshinori; Tejima, Noriko; Ikariya, Takao
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	11
Pages of publication	2397
a	9.7944 ± 0.0016 Å
b	12.732 ± 0.002 Å
c	14.907 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1858.9 ± 0.6 Å³
Cell temperature	193.1 K
Ambient diffraction temperature	193 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 significantly intense reflections	0.0208
Weighted residual factors for all reflections included in the refinement	0.0557
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4065875.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065875.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065875.cif
33717	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4065873, 4065874, 4065875, 4065876, 4065877, 4065878, 4065879, 4065880, 4065881 via cif-deposit CGI script.	4065875.cif