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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
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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%). |
format | Online Article Text |
id | pubmed-6829712 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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