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Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids
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dc.contributor.author | Nirmal Ram, Jeyaraman Selvaraj | |
dc.contributor.author | Sathya, Udhayasuriyan | |
dc.contributor.author | Gomathi, Sundaramoorthy | |
dc.contributor.author | Cordes, David Bradford | |
dc.date.accessioned | 2022-09-06T14:30:15Z | |
dc.date.available | 2022-09-06T14:30:15Z | |
dc.date.issued | 2022-06-27 | |
dc.identifier | 280992061 | |
dc.identifier | 46195ce6-2d4d-439d-8352-7c39ca932080 | |
dc.identifier | 35788506 | |
dc.identifier | 85133227008 | |
dc.identifier | 000823688300007 | |
dc.identifier.citation | Nirmal Ram , J S , Sathya , U , Gomathi , S & Cordes , D B 2022 , ' Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids ' , Acta Crystallographica Section C Structural Chemistry , vol. 78 , no. Part 7 , pp. 414-423 . https://doi.org/10.1107/S2053229622006519 | en |
dc.identifier.issn | 2053-2296 | |
dc.identifier.other | Jisc: 455229 | |
dc.identifier.other | pii: S2053229622006519 | |
dc.identifier.other | ORCID: /0000-0002-5366-9168/work/117997163 | |
dc.identifier.uri | https://hdl.handle.net/10023/25956 | |
dc.description.abstract | Two new crystalline solids, namely, 5-aminotetrazole–3,5-dihydroxybenzoic acid–water (1/4/6), CH3N5·4C7H6O4·6H2O (I), and 5-aminotetrazolium 3,5-dinitrosalicylate, CH4N5+·C7H3N2O7− (II), have been synthesized and characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis. The crystal packing arrangements of I and II are governed by N—H⋯O and O—H⋯O hydrogen-bonding interactions. In cocrystal I, adjacent acid molecules are linked through O—H⋯O hydrogen bonds, forming a dimer with an R22(8) motif. In salt II, the tetrazolium cation and acid anion are linked through N—H⋯O hydrogen bonds to also form a dimer with an R22(8) motif. Further N—H⋯O and O—H⋯O hydrogen bonds help to stabilize the crystal packing, along with aromatic π–π stacking interactions in I and carbonyl⋯π interactions in II. The Hirshfeld surface analysis and fingerprint plots reveal that O⋯H/H⋯O interactions contribute 34.4% of the total interactions in the crystal packing of cocrystal I and 36.7% in salt II. | |
dc.format.extent | 22 | |
dc.format.extent | 1910600 | |
dc.language.iso | eng | |
dc.relation.ispartof | Acta Crystallographica Section C Structural Chemistry | en |
dc.subject | Intermolecular interaction | en |
dc.subject | Crystal structure | en |
dc.subject | Two-dimensional fingerprint plot | en |
dc.subject | 5-aminotetrazole | en |
dc.subject | Comparative analysis | en |
dc.subject | Hirshfeld surface analysis | en |
dc.subject | QD Chemistry | en |
dc.subject | DAS | en |
dc.subject.lcc | QD | en |
dc.title | Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | 10.1107/S2053229622006519 | |
dc.description.status | Peer reviewed | en |
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