Crystallography Open Database

Information card for entry 4347811

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Structure parameters

Formula	C24 H26 Cl2 N6 Ni O8
Calculated formula	C24 H26 Cl2 N6 Ni O8
SMILES	c12ccccc1[NH]1c3ccccc3[NH2][Ni]341([NH2]2)[NH2]c1ccccc1[NH]3c1ccccc1[NH2]4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Deprotonation Induced Ligand Oxidation in a Ni(II) Complex of a Redox Noninnocent N(1)-(2-Aminophenyl)benzene-1,2-diamine and Its Use in Catalytic Alcohol Oxidation.
Authors of publication	Sikari, Rina; Sinha, Suman; Jash, Upasona; Das, Siuli; Brandão, Paula; de Bruin, Bas; Paul, Nanda D.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	6114 - 6123
a	13.6483 ± 0.0005 Å
b	13.6483 ± 0.0005 Å
c	14.641 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2727.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4347811.cif
232515	2019-11-23	cif/ Adding structures of 4347811 via cif-deposit CGI script.	4347811.cif