2-aminopyrimidin-1-ium trichloroacetate
The 2-aminopyrimidin-1-ium trichloroacetate ion-pairs in the title compound, C4H6N3+.C2Cl3O2-, are held together by two N-H...O hydrogen bonds [N-amino...O = 2.733 (5); N-pyrimidinium...O = 2.783 (6) Angstrom], and adjacent ion-pairs are linked into a linear helical chain by a third and substantiall...
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| Format: | Article |
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International Union of Crystallography
2002
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| _version_ | 1825719158848880640 |
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| author | Hu, M.L. Ng, Seik Weng Zain, Sharifuddin Md Ye, M.D. |
| author_facet | Hu, M.L. Ng, Seik Weng Zain, Sharifuddin Md Ye, M.D. |
| author_sort | Hu, M.L. |
| collection | UM |
| description | The 2-aminopyrimidin-1-ium trichloroacetate ion-pairs in the title compound, C4H6N3+.C2Cl3O2-, are held together by two N-H...O hydrogen bonds [N-amino...O = 2.733 (5); N-pyrimidinium...O = 2.783 (6) Angstrom], and adjacent ion-pairs are linked into a linear helical chain by a third and substantially weaker N-H...O hydrogen bond [N...O = 3.026 (3) Angstrom]. The calculated structure of the ion-pair geometry, optimized at the PM3 level, shows good agreement with the experimental results. |
| first_indexed | 2024-03-06T05:15:24Z |
| format | Article |
| id | um.eprints-5842 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:15:24Z |
| publishDate | 2002 |
| publisher | International Union of Crystallography |
| record_format | dspace |
| spelling | um.eprints-58422018-10-22T01:54:39Z http://eprints.um.edu.my/5842/ 2-aminopyrimidin-1-ium trichloroacetate Hu, M.L. Ng, Seik Weng Zain, Sharifuddin Md Ye, M.D. Q Science (General) QD Chemistry The 2-aminopyrimidin-1-ium trichloroacetate ion-pairs in the title compound, C4H6N3+.C2Cl3O2-, are held together by two N-H...O hydrogen bonds [N-amino...O = 2.733 (5); N-pyrimidinium...O = 2.783 (6) Angstrom], and adjacent ion-pairs are linked into a linear helical chain by a third and substantially weaker N-H...O hydrogen bond [N...O = 3.026 (3) Angstrom]. The calculated structure of the ion-pair geometry, optimized at the PM3 level, shows good agreement with the experimental results. International Union of Crystallography 2002 Article PeerReviewed Hu, M.L. and Ng, Seik Weng and Zain, Sharifuddin Md and Ye, M.D. (2002) 2-aminopyrimidin-1-ium trichloroacetate. Acta Crystallographica Section E: Structure Reports Online, E58. O1005-O1007. ISSN 1600-5368, DOI https://doi.org/10.1107/s160053680201471x <https://doi.org/10.1107/s160053680201471x>. https://doi.org/10.1107/S160053680201471X doi:10.1107/s160053680201471x |
| spellingShingle | Q Science (General) QD Chemistry Hu, M.L. Ng, Seik Weng Zain, Sharifuddin Md Ye, M.D. 2-aminopyrimidin-1-ium trichloroacetate |
| title | 2-aminopyrimidin-1-ium trichloroacetate |
| title_full | 2-aminopyrimidin-1-ium trichloroacetate |
| title_fullStr | 2-aminopyrimidin-1-ium trichloroacetate |
| title_full_unstemmed | 2-aminopyrimidin-1-ium trichloroacetate |
| title_short | 2-aminopyrimidin-1-ium trichloroacetate |
| title_sort | 2 aminopyrimidin 1 ium trichloroacetate |
| topic | Q Science (General) QD Chemistry |
| work_keys_str_mv | AT huml 2aminopyrimidin1iumtrichloroacetate AT ngseikweng 2aminopyrimidin1iumtrichloroacetate AT zainsharifuddinmd 2aminopyrimidin1iumtrichloroacetate AT yemd 2aminopyrimidin1iumtrichloroacetate |