Crystallography Open Database

Information card for entry 4514193

Preview

Coordinates	4514193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.21 H40.41 Cl2.41 Cu I N6
Calculated formula	C37.2095 H40.419 Cl2.419 Cu I N6
Title of publication	Half-Sandwich Ruthenium Catalyst Bearing an Enantiopure Primary Amine Tethered to an N-Heterocyclic Carbene for Ketone Hydrogenation
Authors of publication	Wan, Kai Y.; Sung, Molly M. H.; Lough, Alan J.; Morris, Robert H.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	10
Pages of publication	6827
a	16.9652 ± 0.0006 Å
b	19.7318 ± 0.0008 Å
c	24.8974 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	8334.5 ± 0.6 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	6
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	0.0677
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202642 (current)	2017-11-07	cif/ Updating files of 4514193 Original log message: Adding full bibliography for 4514193.cif.	4514193.cif
200843	2017-09-14	cif/ Adding structures of 4514193 via cif-deposit CGI script.	4514193.cif