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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...

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Autores principales: Sangeetha, Ramalingam, Balasubramani, Kasthuri, Thanigaimani, Kaliyaperumal, Jose Kavitha, Savaridasson
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
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.
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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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