Crystallography Open Database

Information card for entry 4341449

Preview

Structure parameters

Formula	C33 H27 Cl2 N9 Ni O8
Calculated formula	C33 H27 Cl2 N9 Ni O8
SMILES	[Ni]123([N](c4ccccc4)=Nc4cccc[n]14)([N](c1ccccc1)=Nc1cccc[n]21)[n]1ccccc1N=[N]3c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Ligand-Centered Redox in Nickel(II) Complexes of 2-(Arylazo)pyridine and Isolation of 2-Pyridyl-Substituted Triaryl Hydrazines via Catalytic N-Arylation of Azo-Function.
Authors of publication	Sengupta, Debabrata; Ghosh, Pradip; Chatterjee, Tanmay; Datta, Harashit; Paul, Nanda D.; Goswami, Sreebrata
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141105122752002
a	9.3581 ± 0.0007 Å
b	9.6869 ± 0.0007 Å
c	39.014 ± 0.003 Å
α	90°
β	93.296 ± 0.002°
γ	90°
Cell volume	3530.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0572
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	4341449.cif
179517	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14.	4341449.cif
126611	2014-11-07	cif/ Adding structures of 4341449, 4341450, 4341451, 4341452, 4341453 via cif-deposit CGI script.	4341449.cif