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Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study
The title zinc bis(thiosemicarbazone) complex, [Zn(C(22)H(17)N(4)O(2)S)(2)], comprises two N,S-donor anions, leading to a distorted tetrahedral N(2)S(2) donor set. The resultant five-membered chelate rings are nearly planar and form a dihedral angle of 73.28 (3)°. The configurations about the end...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8340977/ https://www.ncbi.nlm.nih.gov/pubmed/34422312 http://dx.doi.org/10.1107/S2056989021007398 |
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author | Tan, Ming Yueh Kwong, Huey Chong Crouse, Karen A. Ravoof, Thahira B. S. A. Tiekink, Edward R. T. |
author_facet | Tan, Ming Yueh Kwong, Huey Chong Crouse, Karen A. Ravoof, Thahira B. S. A. Tiekink, Edward R. T. |
author_sort | Tan, Ming Yueh |
collection | PubMed |
description | The title zinc bis(thiosemicarbazone) complex, [Zn(C(22)H(17)N(4)O(2)S)(2)], comprises two N,S-donor anions, leading to a distorted tetrahedral N(2)S(2) donor set. The resultant five-membered chelate rings are nearly planar and form a dihedral angle of 73.28 (3)°. The configurations about the endocyclic- and exocyclic-imine bonds are Z and E, respectively, and that about the ethylene bond is E. The major differences in the conformations of the ligands are seen in the dihedral angles between the chelate ring and nitrobenzene rings [40.48 (6) cf. 13.18 (4)°] and the N-bound phenyl and nitrobenzene ring [43.23 (8) and 22.64 (4)°]. In the crystal, a linear supramolecular chain along the b-axis direction features amine-N—H⋯O(nitro) hydrogen bonding. The chains assemble along the 2(1)-screw axis through a combination of phenyl-C—H⋯O(nitro) and π(chelate ring)–π(phenyl) contacts. The double chains are linked into a three-dimensional architecture through phenyl-C—H⋯O(nitro) and nitro-O⋯π(phenyl) interactions. |
format | Online Article Text |
id | pubmed-8340977 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-83409772021-08-19 Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study Tan, Ming Yueh Kwong, Huey Chong Crouse, Karen A. Ravoof, Thahira B. S. A. Tiekink, Edward R. T. Acta Crystallogr E Crystallogr Commun Research Communications The title zinc bis(thiosemicarbazone) complex, [Zn(C(22)H(17)N(4)O(2)S)(2)], comprises two N,S-donor anions, leading to a distorted tetrahedral N(2)S(2) donor set. The resultant five-membered chelate rings are nearly planar and form a dihedral angle of 73.28 (3)°. The configurations about the endocyclic- and exocyclic-imine bonds are Z and E, respectively, and that about the ethylene bond is E. The major differences in the conformations of the ligands are seen in the dihedral angles between the chelate ring and nitrobenzene rings [40.48 (6) cf. 13.18 (4)°] and the N-bound phenyl and nitrobenzene ring [43.23 (8) and 22.64 (4)°]. In the crystal, a linear supramolecular chain along the b-axis direction features amine-N—H⋯O(nitro) hydrogen bonding. The chains assemble along the 2(1)-screw axis through a combination of phenyl-C—H⋯O(nitro) and π(chelate ring)–π(phenyl) contacts. The double chains are linked into a three-dimensional architecture through phenyl-C—H⋯O(nitro) and nitro-O⋯π(phenyl) interactions. International Union of Crystallography 2021-07-27 /pmc/articles/PMC8340977/ /pubmed/34422312 http://dx.doi.org/10.1107/S2056989021007398 Text en © Tan et al. 2021 https://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. |
spellingShingle | Research Communications Tan, Ming Yueh Kwong, Huey Chong Crouse, Karen A. Ravoof, Thahira B. S. A. Tiekink, Edward R. T. Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study |
title | Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study |
title_full | Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study |
title_fullStr | Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study |
title_full_unstemmed | Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study |
title_short | Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study |
title_sort | bis{n′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-n-phenylcarbamimidothioato}zinc(ii): crystal structure, hirshfeld surface analysis and computational study |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8340977/ https://www.ncbi.nlm.nih.gov/pubmed/34422312 http://dx.doi.org/10.1107/S2056989021007398 |
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