Crystallography Open Database

Information card for entry 4514648

Preview

Coordinates	4514648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H121 Co2 Li N4 O4.5
Calculated formula	C88 H117 Co2 Li N4 O4
Title of publication	Cobalt-Catalyzed Hydrogenations via Olefin Cobaltate and Hydride Intermediates
Authors of publication	Sandl, Sebastian; Maier, Thomas M.; van Leest, Nicolaas P.; Kröncke, Susanne; Chakraborty, Uttam; Demeshko, Serhiy; Koszinowski, Konrad; de Bruin, Bas; Meyer, Franc; Bodensteiner, Michael; Herrmann, Carmen; Wolf, Robert; Jacobi von Wangelin, Axel
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	7596
a	25.0102 ± 0.0002 Å
b	21.4146 ± 0.0002 Å
c	30.8908 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	16544.6 ± 0.3 Å³
Cell temperature	138.2 ± 0.6 K
Ambient diffraction temperature	138.2 ± 0.6 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1797
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219827 (current)	2019-10-28	cif/ Adding structures of 4514644, 4514645, 4514646, 4514647, 4514648, 4514649 via cif-deposit CGI script.	4514648.cif