Crystallography Open Database

Information card for entry 1559285

Preview

Coordinates	1559285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H49 F4 N4 Ni
Calculated formula	C48 H49 F4 N4 Ni
SMILES	[Ni](=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C)(c1c(c(cc(c1F)F)F)F)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(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	21.976 ± 0.003 Å
b	13.106 ± 0.0015 Å
c	17.395 ± 0.003 Å
α	90°
β	122.824 ± 0.003°
γ	90°
Cell volume	4210.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1559285.cif