Crystallography Open Database

Information card for entry 1544658

Preview

Coordinates	1544658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 Cl2 Ir O2 P
Calculated formula	C39 H36 Cl2 Ir O2 P
SMILES	[Ir]1234([P](c5ccccc5)(c5ccccc5)c5cccc6CC[C@]7(c56)c5c(cccc5CC7)C(=O)O1)[CH]1CC[CH]2=[CH]4CC[CH]3=1.ClCCl
Title of publication	Neutral iridium catalysts with chiral phosphine-carboxy ligands for asymmetric hydrogenation of unsaturated carboxylic acids.
Authors of publication	Yang, Shuang; Che, Wen; Wu, Hui-Ling; Zhu, Shou-Fei; Zhou, Qi-Lin
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	1977 - 1980
a	19.385 ± 0.003 Å
b	16.22 ± 0.003 Å
c	10.9215 ± 0.0015 Å
α	90°
β	107.035 ± 0.018°
γ	90°
Cell volume	3283.3 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196368 (current)	2017-05-06	cif/ Updating files of 1544658 Original log message: Adding full bibliography for 1544658.cif.	1544658.cif
193746	2017-03-05	cif/ Updating files of 1544658 Original log message: Adding full bibliography for 1544658.cif.	1544658.cif
188654	2016-11-24	cif/ Adding structures of 1544658 via cif-deposit CGI script.	1544658.cif