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Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate
The asymmetric unit of the title molecular salt, C(4)H(8)N(5) (+)·C(2)Cl(3)O(2) (−)·H(2)O, coomprises a 2,4-diamino-6-methyl-1,3,5-triazin-1-ium cation, a trichloroacetate anion and a water molecule of solvation. The protonated N atom of the cation forms a hydrogen bond with a carboxyl O atom o...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2018
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6038629/ https://www.ncbi.nlm.nih.gov/pubmed/30002891 http://dx.doi.org/10.1107/S2056989018008307 |
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author | Sangeetha, Ramalingam Balasubramani, Kasthuri Thanigaimani, Kaliyaperumal Jose Kavitha, Savaridasson |
author_facet | Sangeetha, Ramalingam Balasubramani, Kasthuri Thanigaimani, Kaliyaperumal Jose Kavitha, Savaridasson |
author_sort | Sangeetha, Ramalingam |
collection | PubMed |
description | The asymmetric unit of the title molecular salt, C(4)H(8)N(5) (+)·C(2)Cl(3)O(2) (−)·H(2)O, coomprises a 2,4-diamino-6-methyl-1,3,5-triazin-1-ium cation, a trichloroacetate anion and a water molecule of solvation. The protonated N atom of the cation forms a hydrogen bond with a carboxyl O atom of the anion, which also acts as a hydrogen-atom acceptor with the water molecule. The cations form centrosymmetric dimeric units through R (2) (2)(8) N—H⋯N bond pairs and are extended into zigzag chains along the c-axis direction, also through similar cyclic R (2) (2)(8) dual N—H⋯N hydrogen-bonding interactions. The water molecule acts as a dual acceptor forming N—H⋯O hydrogen bonds between the amine groups of the cations, forming cyclic R (2) (3)(8) motifs. The second H atom of the water molecule also acts as a donor in an O—H⋯O hydrogen bond with the second carboxyl O atom, linking the chains along the b-axis direction. These interactions give rise to an overall three-dimensional supramolecular structure. A Hirshfeld surface analysis was employed in order to study the intermolecular interactions. |
format | Online Article Text |
id | pubmed-6038629 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-60386292018-07-12 Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate Sangeetha, Ramalingam Balasubramani, Kasthuri Thanigaimani, Kaliyaperumal Jose Kavitha, Savaridasson Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title molecular salt, C(4)H(8)N(5) (+)·C(2)Cl(3)O(2) (−)·H(2)O, coomprises a 2,4-diamino-6-methyl-1,3,5-triazin-1-ium cation, a trichloroacetate anion and a water molecule of solvation. The protonated N atom of the cation forms a hydrogen bond with a carboxyl O atom of the anion, which also acts as a hydrogen-atom acceptor with the water molecule. The cations form centrosymmetric dimeric units through R (2) (2)(8) N—H⋯N bond pairs and are extended into zigzag chains along the c-axis direction, also through similar cyclic R (2) (2)(8) dual N—H⋯N hydrogen-bonding interactions. The water molecule acts as a dual acceptor forming N—H⋯O hydrogen bonds between the amine groups of the cations, forming cyclic R (2) (3)(8) motifs. The second H atom of the water molecule also acts as a donor in an O—H⋯O hydrogen bond with the second carboxyl O atom, linking the chains along the b-axis direction. These interactions give rise to an overall three-dimensional supramolecular structure. A Hirshfeld surface analysis was employed in order to study the intermolecular interactions. International Union of Crystallography 2018-06-12 /pmc/articles/PMC6038629/ /pubmed/30002891 http://dx.doi.org/10.1107/S2056989018008307 Text en © Sangeetha et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ 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/2.0/uk/ |
spellingShingle | Research Communications Sangeetha, Ramalingam Balasubramani, Kasthuri Thanigaimani, Kaliyaperumal Jose Kavitha, Savaridasson Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate |
title | Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate |
title_full | Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate |
title_short | Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate |
title_sort | crystal structure and hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6038629/ https://www.ncbi.nlm.nih.gov/pubmed/30002891 http://dx.doi.org/10.1107/S2056989018008307 |
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