Crystallography Open Database

Information card for entry 4344593

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Structure parameters

Formula	C35 H48 Cl2 N4 Ni O
Calculated formula	C35 H48 Cl2 N4 Ni O
SMILES	[Ni]123Nc4c(N1c1c(N3c3c(N2)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(Cl)c(Cl)c1)cc(cc4C(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	32.676 ± 0.007 Å
b	9.2348 ± 0.0018 Å
c	26.252 ± 0.005 Å
α	90°
β	117.3 ± 0.03°
γ	90°
Cell volume	7039 ± 3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4344593.cif
175517	2016-02-04	cif/ Adding structures of 4344587, 4344588, 4344589, 4344590, 4344591, 4344592, 4344593, 4344594, 4344595, 4344596 via cif-deposit CGI script.	4344593.cif