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

The crystal and mol­ecular structures of the title Cu(II) complex, isolated as a dihydrate, [Cu(C(21)H(14)N(3)O(3))(2)]·2H(2)O, reveals a highly distorted coordination geometry inter­mediate between square-planar and tetra­hedral defined by an N(2)O(2) donor set derived from two mono-anionic bidenta...

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Autores principales: Chettri, Sailesh, Brahman, Dhiraj, Sinha, Biswajit, Jotani, Mukesh M., Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829712/
https://www.ncbi.nlm.nih.gov/pubmed/31709087
http://dx.doi.org/10.1107/S2056989019013720
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author Chettri, Sailesh
Brahman, Dhiraj
Sinha, Biswajit
Jotani, Mukesh M.
Tiekink, Edward R. T.
author_facet Chettri, Sailesh
Brahman, Dhiraj
Sinha, Biswajit
Jotani, Mukesh M.
Tiekink, Edward R. T.
author_sort Chettri, Sailesh
collection PubMed
description The crystal and mol­ecular structures of the title Cu(II) complex, isolated as a dihydrate, [Cu(C(21)H(14)N(3)O(3))(2)]·2H(2)O, reveals a highly distorted coordination geometry inter­mediate between square-planar and tetra­hedral defined by an N(2)O(2) 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—H⋯O(water), water-O—H⋯O(coordinated, nitro and water), phenyl-C—H⋯O(nitro) and π(imidazol­yl)–π(nitro­benzene) [inter-centroid distances = 3.7452 (14) and 3.6647 (13) Å] 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—H⋯O(nitro) and phenyl-C—H⋯π(phen­yl). The distorted coordination geometry for the Cu(II) 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 H⋯H (41.0%), O⋯H/H⋯O (27.1%) and C⋯H/H⋯C (19.6%).
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spelling pubmed-68297122019-11-08 Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis Chettri, Sailesh Brahman, Dhiraj Sinha, Biswajit Jotani, Mukesh M. Tiekink, Edward R. T. Acta Crystallogr E Crystallogr Commun Research Communications The crystal and mol­ecular structures of the title Cu(II) complex, isolated as a dihydrate, [Cu(C(21)H(14)N(3)O(3))(2)]·2H(2)O, reveals a highly distorted coordination geometry inter­mediate between square-planar and tetra­hedral defined by an N(2)O(2) 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—H⋯O(water), water-O—H⋯O(coordinated, nitro and water), phenyl-C—H⋯O(nitro) and π(imidazol­yl)–π(nitro­benzene) [inter-centroid distances = 3.7452 (14) and 3.6647 (13) Å] 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—H⋯O(nitro) and phenyl-C—H⋯π(phen­yl). The distorted coordination geometry for the Cu(II) 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 H⋯H (41.0%), O⋯H/H⋯O (27.1%) and C⋯H/H⋯C (19.6%). International Union of Crystallography 2019-10-22 /pmc/articles/PMC6829712/ /pubmed/31709087 http://dx.doi.org/10.1107/S2056989019013720 Text en © Chettri et al. 2019 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Chettri, Sailesh
Brahman, Dhiraj
Sinha, Biswajit
Jotani, Mukesh M.
Tiekink, Edward R. T.
Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
title Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
title_full Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
title_fullStr Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
title_full_unstemmed Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
title_short Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
title_sort bis[2-(4,5-diphenyl-1h-imidazol-2-yl)-4-nitrophenolato]copper(ii) dihydrate: crystal structure and hirshfeld surface analysis
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829712/
https://www.ncbi.nlm.nih.gov/pubmed/31709087
http://dx.doi.org/10.1107/S2056989019013720
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