Crystallography Open Database

Information card for entry 7117913

Preview

Coordinates	7117913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 Cl3 Ir N2
Calculated formula	C40 H48 Cl3 Ir N2
SMILES	C1(=[Ir]234([CH]5=[CH]2CC[CH]3=[CH]4CC5)Cl)N(C=C2CC[C@@H](c3c(cccc3C(C)C)C(C)C)N12)C(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Chiral bicyclic NHC/Ir complexes for catalytic asymmetric transfer hydrogenation of ketones
Authors of publication	Kazuhiro Yoshida; Takumi Kamimura; Hiroshi Kuwabara; Akira Yanagisawa
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15442
a	8.0761 ± 0.0004 Å
b	15.8222 ± 0.0008 Å
c	28.1212 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3593.4 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.026
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117913.cif
165890	2015-10-12	cif/ Adding structures of 7117912, 7117913 via cif-deposit CGI script.	7117913.cif