Crystallography Open Database

Information card for entry 1559286

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Coordinates	1559286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 B F4 N4 Ni
Calculated formula	C42 H48 B F4 N4 Ni
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	15.9816 ± 0.0012 Å
b	31.3 ± 0.002 Å
c	15.8502 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7928.7 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1559286.cif