Crystallography Open Database

Information card for entry 4344596

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Structure parameters

Formula	C35 H48 F2 N4 Ni O
Calculated formula	C35 H48 F2 N4 Ni O
SMILES	[Ni]123N(c4c(N1c1c(N2)c(cc(c1)C(C)(C)C)C(C)(C)C)cc(F)c(F)c4)c1cc(cc(c1N3)C(C)(C)C)C(C)(C)C.OC
Title of publication	Geometric and Electronic Structures of Nickel(II) Complexes of Redox Noninnocent Tetradentate Phenylenediamine Ligands.
Authors of publication	Ciccione, Jérémie; Leconte, Nicolas; Luneau, Dominique; Philouze, Christian; Thomas, Fabrice
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	649 - 665
a	5.8291 ± 0.0012 Å
b	8.9393 ± 0.0018 Å
c	16.659 ± 0.003 Å
α	105.38 ± 0.03°
β	90.53 ± 0.03°
γ	92.73 ± 0.03°
Cell volume	835.8 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4344596.cif
175517	2016-02-04	cif/ Adding structures of 4344587, 4344588, 4344589, 4344590, 4344591, 4344592, 4344593, 4344594, 4344595, 4344596 via cif-deposit CGI script.	4344596.cif