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A crystal structure prediction enigma solved: the gallic acid monohydrate system – surprises at 10 K

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cris.lastimport.scopus2024-02-12T19:41:42Z
dc.abstract.enThe seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures. Aided by charge-density modeling and periodic DFT calculations we show that the disorder gives a substantial stabilization of the structure.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorMadsen, A. Ø.
dc.contributor.authorLanza, A.
dc.contributor.authorSovago, I.
dc.contributor.authorHoser, Anna
dc.date.accessioned2024-01-24T17:29:42Z
dc.date.available2024-01-24T17:29:42Z
dc.date.copyright2016-12-13
dc.date.issued2017
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.number5
dc.description.versionFINAL_PUBLISHED
dc.description.volume53
dc.identifier.doi10.1039/C6CC06799A
dc.identifier.issn1359-7345
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/101502
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofChemical Communications
dc.relation.pages925-928
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleA crystal structure prediction enigma solved: the gallic acid monohydrate system – surprises at 10 K
dc.typeJournalArticle
dspace.entity.typePublication