Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis

Chettri, Sailesh and Brahman, Dhiraj and Sinha, Biswajit and Jotani, Mukesh M. and Tiekink, Edward R. T. * (2019) Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis. Acta Crystallographica Section E Crystallographic Communications, 75 (11). pp. 1664-1671. ISSN 2056-9890 (In Press)

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The crystal and molecular structures of the title CuII complex, isolated as a dihydrate, [Cu(C21H14N3O3)2]2H2O, reveals a highly distorted coordination geometry intermediate between square-planar and tetrahedral defined by an N2O2 donor set derived from two mono-anionic bidentate ligands. Furthermore, each six-membered chelate ring adopts an envelope conformation with the Cu atom being the flap. In the crystal, imidazolyl-amine-N—HO(water), waterO—HO(coordinated, nitro and water), phenyl-C—HO(nitro) and (imidazolyl)–(nitrobenzene) [inter-centroid distances = 3.7452 (14) and 3.6647 (13) A˚ ] contacts link the components into a supramolecular layer lying parallel to (101). The connections between layers forming a three-dimensional architecture are of the types nitrobenzene-C—HO(nitro) and phenyl-C—H(phenyl). The distorted coordination geometry for the CuII atom is highlighted in an analysis of the Hirshfeld surface calculated for the metal centre alone. The significance of the intermolecular contacts is also revealed in a study of the calculated Hirshfeld surfaces; the dominant contacts in the crystal are HH (41.0%), OH/HO (27.1%) and CH/HC (19.6%).

Item Type: Article
Uncontrolled Keywords: crystal structure; copper(II); coordination complex; Hirshfeld surface analysis;computational chemistry
Subjects: Q Science > QD Chemistry
Divisions: Others > Non Sunway Academics
Sunway University > School of Engineering and Technology [formerly School of Science and Technology until 2020] > Research Centre for Crystalline Materials moved to SMLS wef 2021
Depositing User: Dr Janaki Sinnasamy
Related URLs:
Date Deposited: 29 Nov 2019 05:59
Last Modified: 07 Oct 2020 08:20

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