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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(C22H17N4O2S)2], comprises two N,S-donor anions, leading to a distorted tetra­hedral N2S2 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 e...

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Main Authors: Tan, Ming Yueh, Kwong, Huey Chong, Crouse, Karen A., Ravoof, Thahira B. S., Tiekink, Edward R. T. *
Format: Article
Language:English
Published: International Union of Crystallography 2021
Subjects:
QD Chemistry
Online Access:http://eprints.sunway.edu.my/1831/1/Tiekink%20acta%20cryst%202021%2077.8.%20839.pdf
http://eprints.sunway.edu.my/1831/
http://doi.org/10.1107/S2056989021007398
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spelling my.sunway.eprints.18312021-12-31T05:32:20Z http://eprints.sunway.edu.my/1831/ 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. Tiekink, Edward R. T. * QD Chemistry The title zinc bis­(thio­semicarbazone) complex, [Zn(C22H17N4O2S)2], comprises two N,S-donor anions, leading to a distorted tetra­hedral N2S2 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 21-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 Article PeerReviewed text en cc_by_nc_nd_4 http://eprints.sunway.edu.my/1831/1/Tiekink%20acta%20cryst%202021%2077.8.%20839.pdf Tan, Ming Yueh and Kwong, Huey Chong and Crouse, Karen A. and Ravoof, Thahira B. S. and Tiekink, Edward R. T. * (2021) Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study. Acta Crystallographica Section E Crystallographic Communications, 77 (8). pp. 839-846. ISSN 2056-9890 http://doi.org/10.1107/S2056989021007398 doi:10.1107/S2056989021007398
institution Sunway University
building Sunway Campus Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Sunway University
content_source Sunway Institutional Repository
url_provider http://eprints.sunway.edu.my/
language English
topic QD Chemistry
spellingShingle QD Chemistry
Tan, Ming Yueh
Kwong, Huey Chong
Crouse, Karen A.
Ravoof, Thahira B. S.
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
description The title zinc bis­(thio­semicarbazone) complex, [Zn(C22H17N4O2S)2], comprises two N,S-donor anions, leading to a distorted tetra­hedral N2S2 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 21-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 Article
author Tan, Ming Yueh
Kwong, Huey Chong
Crouse, Karen A.
Ravoof, Thahira B. S.
Tiekink, Edward R. T. *
author_facet Tan, Ming Yueh
Kwong, Huey Chong
Crouse, Karen A.
Ravoof, Thahira B. S.
Tiekink, Edward R. T. *
author_sort Tan, Ming Yueh
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_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_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_sort bis{n′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-n-phenylcarbamimidothioato}zinc(ii): crystal structure, hirshfeld surface analysis and computational study
publisher International Union of Crystallography
publishDate 2021
url http://eprints.sunway.edu.my/1831/1/Tiekink%20acta%20cryst%202021%2077.8.%20839.pdf
http://eprints.sunway.edu.my/1831/
http://doi.org/10.1107/S2056989021007398
_version_ 1720982888862711808
score 13.211869

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