Crystallography Open Database

Information card for entry 4514646

Preview

Coordinates	4514646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Br2 Co N2
Calculated formula	C36 H40 Br2 Co N2
SMILES	Br[Co]1(Br)[N](=C2C(=[N]1c1c(cccc1C(C)C)C(C)C)c1cccc3cccc2c13)c1c(cccc1C(C)C)C(C)C
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	27.0266 ± 0.0007 Å
b	12.0329 ± 0.0002 Å
c	22.8033 ± 0.0006 Å
α	90°
β	113.047 ± 0.003°
γ	90°
Cell volume	6823.9 ± 0.3 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.236
Weighted residual factors for all reflections included in the refinement	0.2404
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4514646.cif