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Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate
The asymmetric unit of the title salt, 2C(4)H(8)N(5) (+)·SO(4) (2−)·5H(2)O, contains four 2,4,6-triaminopyrimidinium (TAPH(+)) cations, two sulfate anions and ten lattice water molecules. Each two of the four TAPH(+) cations form dimers via N—H⋯N hydrogen bonds between the amino groups and the un...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793762/ https://www.ncbi.nlm.nih.gov/pubmed/24109349 http://dx.doi.org/10.1107/S1600536813019223 |
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author | Nimthong, Ruthairat Chamchong, Siva Pakawatchai, Chaveng Mokhagul, Jedsada Wattanakanjana, Yupa |
author_facet | Nimthong, Ruthairat Chamchong, Siva Pakawatchai, Chaveng Mokhagul, Jedsada Wattanakanjana, Yupa |
author_sort | Nimthong, Ruthairat |
collection | PubMed |
description | The asymmetric unit of the title salt, 2C(4)H(8)N(5) (+)·SO(4) (2−)·5H(2)O, contains four 2,4,6-triaminopyrimidinium (TAPH(+)) cations, two sulfate anions and ten lattice water molecules. Each two of the four TAPH(+) cations form dimers via N—H⋯N hydrogen bonds between the amino groups and the unprotonated pyrimidine N atoms [graph-set motif R (2) (2)(8)]. The (TAPH(+))(2) dimers, in turn, form slightly offset infinite π–π stacks parallel to [010], with centroid–centroid distances between pyrimidine rings of 3.5128 (15) and 3.6288 (16) Å. Other amino H atoms, as well as the pyrimidinium N—H groups, are hydrogen-bonded to sulfate and lattice water O atoms. The SO(4) (2−) anions and water molecules are interconnected with each other via O—H⋯O hydrogen bonds. The combination of hydrogen-bonding interactions and π–π stacking leads to the formation of a three-dimensional network with alternating columns of TAPH(+) cations and channels filled with sulfate anions and water molecules. One of the sulfate anions shows a minor disorder by a ca 37° rotation around one of the S—O bonds [occupancy ratio of the two sets of sites 0.927 (3):0.073 (3)]. One water molecule is disordered over two mutually exclusive positions with an occupancy ratio of 0.64 (7):0.36 (7). |
format | Online Article Text |
id | pubmed-3793762 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-37937622013-10-09 Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate Nimthong, Ruthairat Chamchong, Siva Pakawatchai, Chaveng Mokhagul, Jedsada Wattanakanjana, Yupa Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title salt, 2C(4)H(8)N(5) (+)·SO(4) (2−)·5H(2)O, contains four 2,4,6-triaminopyrimidinium (TAPH(+)) cations, two sulfate anions and ten lattice water molecules. Each two of the four TAPH(+) cations form dimers via N—H⋯N hydrogen bonds between the amino groups and the unprotonated pyrimidine N atoms [graph-set motif R (2) (2)(8)]. The (TAPH(+))(2) dimers, in turn, form slightly offset infinite π–π stacks parallel to [010], with centroid–centroid distances between pyrimidine rings of 3.5128 (15) and 3.6288 (16) Å. Other amino H atoms, as well as the pyrimidinium N—H groups, are hydrogen-bonded to sulfate and lattice water O atoms. The SO(4) (2−) anions and water molecules are interconnected with each other via O—H⋯O hydrogen bonds. The combination of hydrogen-bonding interactions and π–π stacking leads to the formation of a three-dimensional network with alternating columns of TAPH(+) cations and channels filled with sulfate anions and water molecules. One of the sulfate anions shows a minor disorder by a ca 37° rotation around one of the S—O bonds [occupancy ratio of the two sets of sites 0.927 (3):0.073 (3)]. One water molecule is disordered over two mutually exclusive positions with an occupancy ratio of 0.64 (7):0.36 (7). International Union of Crystallography 2013-07-17 /pmc/articles/PMC3793762/ /pubmed/24109349 http://dx.doi.org/10.1107/S1600536813019223 Text en © Nimthong et al. 2013 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Nimthong, Ruthairat Chamchong, Siva Pakawatchai, Chaveng Mokhagul, Jedsada Wattanakanjana, Yupa Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate |
title | Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate |
title_full | Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate |
title_fullStr | Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate |
title_full_unstemmed | Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate |
title_short | Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate |
title_sort | bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793762/ https://www.ncbi.nlm.nih.gov/pubmed/24109349 http://dx.doi.org/10.1107/S1600536813019223 |
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