Crystallography Open Database

Information card for entry 4089102

Preview

Coordinates	4089102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H58 N4 O Ru
Calculated formula	C58 H58 N4 O Ru
SMILES	C12N3CCN1[C@H](C)c1c(ccc4ccccc14)[Ru]1456=2(C[C@@H]3c2cccc3ccccc23)[C@H]2N(CCN2[C@@H](c2c3ccccc3ccc2)C)[C@H](C)[C]21=[CH]4[CH]5=[CH]6c1ccccc21.O1CCCC1
Title of publication	A Cyclometalated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and Its Activation Pathway
Authors of publication	Paul, Daniel; Beiring, Bernhard; Plois, Markus; Ortega, Nuria; Kock, Slawomir; Schlüns, Danny; Neugebauer, Johannes; Wolf, Robert; Glorius, Frank
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	20
Pages of publication	3641
a	11.1012 ± 0.0001 Å
b	13.1064 ± 0.0001 Å
c	31.3204 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4557.02 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 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	0.0371
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
237983 (current)	2019-11-24	cif/ Adding structures of 4089102 via cif-deposit CGI script.	4089102.cif