Crystallography Open Database

Information card for entry 4131159

Preview

Coordinates	4131159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 B N6 Ni
Calculated formula	C21 H18 B N6 Ni
SMILES	[Ni]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)c1ccccc1c1ccccc31
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	14.9798 ± 0.0002 Å
b	13.0128 ± 0.0002 Å
c	19.5957 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3819.77 ± 0.09 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 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	0.0501
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241439 (current)	2019-11-25	cif/ Adding structures of 4131159 via cif-deposit CGI script.	4131159.cif