Crystallography Open Database

Information card for entry 4131158

Preview

Coordinates	4131158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 B F6 N7 Ni
Calculated formula	C13 H13 B F6 N7 Ni
SMILES	[Ni]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)([N]#CC)(C(F)(F)F)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	17.0516 ± 0.0012 Å
b	7.5368 ± 0.0001 Å
c	13.2536 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1703.28 ± 0.12 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
241438 (current)	2019-11-25	cif/ Adding structures of 4131158 via cif-deposit CGI script.	4131158.cif