Crystallography Open Database

Information card for entry 4131160

Preview

Coordinates	4131160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 B F3 N6 Ni
Calculated formula	C16 H15 B F3 N6 Ni
SMILES	[Ni]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(c1ccccc1)C(F)(F)F
Title of publication	Carbon-Carbon Bond-Forming Reductive Elimination from Isolated Nickel(III) Complexes.
Authors of publication	Bour, James R.; Camasso, Nicole M.; Meucci, Elizabeth A.; Kampf, Jeff W.; Canty, Allan J.; Sanford, Melanie S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	49
Pages of publication	16105 - 16111
a	20.4982 ± 0.0014 Å
b	10.1199 ± 0.0002 Å
c	17.0418 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3535.1 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241440 (current)	2019-11-25	cif/ Adding structures of 4131160 via cif-deposit CGI script.	4131160.cif