Crystallography Open Database

Information card for entry 1514505

Preview

Coordinates	1514505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 F6 Ir N2 O2 P2
Calculated formula	C42 H44 F6 Ir N2 O2 P2
Title of publication	Discovery of an iridacycle catalyst with improved reactivity and enantioselectivity in the hydrogenation of dialkyl ketimines
Authors of publication	Schramm, York; Barrios-Landeros, Fabiola; Pfaltz, Andreas
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	7
Pages of publication	2760
a	19.437 ± 0.0002 Å
b	19.437 ± 0.0002 Å
c	18.1371 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	5934.13 ± 0.11 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for all reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0196
Weighted residual factors for all reflections included in the refinement	0.0196
Goodness-of-fit parameter for all reflections included in the refinement	0.7012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1514505.html