Crystallography Open Database

Information card for entry 1550280

Preview

Coordinates	1550280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 Cl2 Co N2 S
Calculated formula	C11 H18 Cl2 Co N2 S
SMILES	[n]12ccccc1C[N]1(C)CC[S](CC)[Co]21(Cl)Cl
Title of publication	Phosphine-Free Pincer Cobalt Catalyst Precursors for the Selective Hydrogenation of Olefins
Authors of publication	Puylaert, Pim; Dell'Acqua, Andrea; El Ouahabi, Fatima; Spannenberg, Anke; Roisnel, Thierry; Lefort, Laurent; Hinze, Sandra; Tin, Sergey; de Vries, Johannes G.
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	7.0681 ± 0.0009 Å
b	9.014 ± 0.0012 Å
c	12.2372 ± 0.0015 Å
α	108.21 ± 0.004°
β	98.899 ± 0.004°
γ	99.291 ± 0.005°
Cell volume	713.18 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
212157 (current)	2018-11-24	cif/ Adding structures of 1550279, 1550280 via cif-deposit CGI script.	1550280.cif