Crystallography Open Database

Information card for entry 4339816

Preview

Structure parameters

Formula	C30 H39 F12 N5 Ni O2 P2
Calculated formula	C30 H39 F12 N5 Ni O2 P2
SMILES	[Ni]12([O]=C(C=[N]1C(C)(C)C)c1ccccc1)([O]=C(C=[N]2C(C)(C)C)c1ccccc1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
Title of publication	The monoanionic pi-radical redox state of alpha-iminoketones in bis(ligand)metal complexes of nickel and cobalt.
Authors of publication	Lu, Connie C.; Bill, Eckhard; Weyhermüller, Thomas; Bothe, Eberhard; Wieghardt, Karl
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7880 - 7889
a	11.237 ± 0.003 Å
b	15.009 ± 0.004 Å
c	22.035 ± 0.006 Å
α	90°
β	90.186 ± 0.005°
γ	90°
Cell volume	3716.3 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339816.cif
179501	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339816.cif
117562	2014-06-15	cif/ Adding structures of 4339815, 4339816, 4339817, 4339818 via cif-deposit CGI script.	4339816.cif