Crystallography Open Database

Information card for entry 1559281

Preview

Coordinates	1559281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H48 F5 N5 Ni
Calculated formula	C47 H48 F5 N5 Ni
SMILES	[Ni](c1c(F)c(nc(F)c1F)F)(F)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Coligand Role in the NHC Nickel catalyzed C‒F Bond Activation: Investigations on the Insertion of bis(NHC) Nickel into the C‒F Bond of Hexafluorobenzene
Authors of publication	Kuntze-Fechner, Maximilian; Holthausen, Max C C.; Marder, Todd B.; Braunschweig, Holger; Krummenacher, Ivo; Radius, Udo; Tendera, Lukas; Verplancke, Hendrik; Diefenbach, Martin
Journal of publication	Chemical Science
Year of publication	2020
a	20.0292 ± 0.0016 Å
b	18.4196 ± 0.0014 Å
c	22.4625 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	8287.1 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0968
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
258209 (current)	2020-10-07	cif/ Adding structures of 1559281, 1559282, 1559283, 1559284, 1559285, 1559286, 1559287, 1559288 via cif-deposit CGI script.	1559281.cif