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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...

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Autores principales: Tan, Ming Yueh, Kwong, Huey Chong, Crouse, Karen A., Ravoof, Thahira B. S. A., Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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.
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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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