Crystallography Open Database

Information card for entry 4130797

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Structure parameters

Formula	C20 H26 F12 N6 Ni P2
Calculated formula	C20 H26 F12 N6 Ni P2
SMILES	[Ni]123([n]4c5cccc4C[N]2(Cc2[n]1c(ccc2)C[N]3(C5)C)C)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Isolated Organometallic Nickel(III) and Nickel(IV) Complexes Relevant to Carbon-Carbon Bond Formation Reactions.
Authors of publication	Schultz, Jason W.; Fuchigami, Kei; Zheng, Bo; Rath, Nigam P.; Mirica, Liviu M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	39
Pages of publication	12928 - 12934
a	9.2668 ± 0.0005 Å
b	16.5937 ± 0.001 Å
c	18.2485 ± 0.0011 Å
α	90°
β	92.739 ± 0.003°
γ	90°
Cell volume	2802.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1834
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130797.cif
241161	2019-11-25	cif/ Adding structures of 4130793, 4130794, 4130795, 4130796, 4130797 via cif-deposit CGI script.	4130797.cif