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Molecular tapes in the structure of isoguaninium chloride

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cris.lastimport.scopus2024-02-12T20:30:29Z
dc.abstract.enIsoguanine, an analogue of guanine, is of intrinsic interest as a noncanonical nucleobase. The crystal structure of isoguaninium chloride (systematic name: 6-amino-2-oxo-1H,7H-purin-3-ium chloride), C5H6N5O+·Cl−, has been determined by single-crystal X-ray diffraction. Structure analysis was supported by electrostatic interaction energy (Ees) calculations based on charge density reconstructed with the UBDB databank. In the structure, two kinds of molecular tapes are observed, one parallel to (010) and the other parallel to (50\overline{4}). The tapes are formed by dimers of isoguaninium cations interacting with chloride anions. Ees analysis indicates that cations in one kind of tape are oriented so as to minimize repulsive electrostatic interactions.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDominiak, Paulina
dc.contributor.authorBudniak, Urszula Anna
dc.date.accessioned2024-01-25T12:53:35Z
dc.date.available2024-01-25T12:53:35Z
dc.date.issued2018
dc.description.financeNie dotyczy
dc.description.number1
dc.description.volume74
dc.identifier.doi10.1107/S2053229617017685
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/112882
dc.identifier.weblinkhttps://doi.org/10.1107/S2053229617017685
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofActa crystallographica. Section C, Structural chemistry
dc.relation.pages108-112
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enisoguaninium chloride
dc.subject.enelectrostatic interaction energy calculations
dc.subject.encrystal structure
dc.subject.entwinning
dc.subject.enchloride
dc.subject.enUDBD databank
dc.titleMolecular tapes in the structure of isoguaninium chloride
dc.typeJournalArticle
dspace.entity.typePublication