Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
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. Furthermo...
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International Union of Crystallography
2019
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| Online Access: | http://eprints.sunway.edu.my/1161/ http://eprints.sunway.edu.my/1161/1/Tiekink%20Acta%20Cryst%20%282019%29%20E75%201664.pdf |
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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 |
| building | SU Institutional Repository |
| collection | Online Access |
| description | 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%). |
| first_indexed | 2025-11-14T21:16:14Z |
| format | Article |
| id | sunway-1161 |
| institution | Sunway University |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:16:14Z |
| publishDate | 2019 |
| publisher | International Union of Crystallography |
| recordtype | eprints |
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| spelling | sunway-11612020-10-07T08:20:35Z http://eprints.sunway.edu.my/1161/ Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis Chettri, Sailesh Brahman, Dhiraj Sinha, Biswajit Jotani, Mukesh M. Tiekink, Edward R. T. * QD Chemistry 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%). International Union of Crystallography 2019-10-08 Article PeerReviewed text en cc_by_nc_4 http://eprints.sunway.edu.my/1161/1/Tiekink%20Acta%20Cryst%20%282019%29%20E75%201664.pdf 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) http://doi.org/10.1107/S2056989019013720 doi:10.1107/S2056989019013720 |
| spellingShingle | QD Chemistry Chettri, Sailesh Brahman, Dhiraj Sinha, Biswajit Jotani, Mukesh M. Tiekink, Edward R. T. * Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis |
| title | Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis |
| title_full | Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis |
| title_fullStr | Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis |
| title_full_unstemmed | Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis |
| title_short | Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitro-phenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis |
| title_sort | bis[2-(4,5-diphenyl-1h-imidazol-2-yl)-4-nitro-phenolato]copper(ii) dihydrate: crystal structure and hirshfeld surface analysis |
| topic | QD Chemistry |
| url | http://eprints.sunway.edu.my/1161/ http://eprints.sunway.edu.my/1161/ http://eprints.sunway.edu.my/1161/ http://eprints.sunway.edu.my/1161/1/Tiekink%20Acta%20Cryst%20%282019%29%20E75%201664.pdf |