Extensive sequential polymorphic interconversion in the solid state: two hydrates and ten anhydrous phases of hexamidine diisethionate

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dc.contributor.authorEdkins, Ken_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorWilkinson, Cen_AU
dc.contributor.authorKahlenberg, Ven_AU
dc.contributor.authorTöbbens, Den_AU
dc.contributor.authorGriesser, UJen_AU
dc.contributor.authorBrüning, Jen_AU
dc.contributor.authorSchmidt, MUen_AU
dc.contributor.authorSteed, JWen_AU
dc.date.accessioned2021-12-17T01:12:44Zen_AU
dc.date.available2021-12-17T01:12:44Zen_AU
dc.date.issued2019-10-22en_AU
dc.date.statistics2021-11-30en_AU
dc.description.abstractCrystal polymorphism and solvent inclusion are a dominant research area in the pharmaceutical industry and continue to unveil complex systems. Here, we present the solid-state system of hexamidine diisethionate (HDI), an antiseptic drug compound forming a dimorphic dihydrate as well as 10 anhydrous polymorphs. The X-ray and neutron crystal structures of the hydrated crystal forms and related interaction energies show no direct interaction between the cation and water but very strong interactions between cation and anion, and anion and water. This is observed macroscopically as high stability of the hydrate against dehydration by temperature and humidity. The anhydrous polymorphs reveal a rare case of sequential and reversible polymorphic transformations, which are characterized by thermal analysis and variable-temperature powder X-ray diffraction. While most transitions are accompanied by significant structural changes, the low-energy transitions can only be detected as slight changes in the reflection positions with temperature. HDI thus represents a model compound to investigate polymorphic transitions with small structural changes. © 2019 American Chemical Societyen_AU
dc.identifier.citationEdkins, K., McIntyre, G. J., Wilkinson, C., Kahlenberg, Többens, D., Griesser, U. J., Brüning, J., Schmidt, M. U., & Steed, J. W. (2019). Extensive sequential polymorphic interconversion in the solid state: two hydrates and ten anhydrous phases of hexamidine diisethionate. Crystal Growth & Design, 19(12), 7280–7289. doi:10.1021/acs.cgd.9b01170en_AU
dc.identifier.issn1528-7505en_AU
dc.identifier.issue12en_AU
dc.identifier.journaltitleCrystal Growth & Designen_AU
dc.identifier.pagination7280-7289en_AU
dc.identifier.urihttps://doi.org/10.1021/acs.cgd.9b01170en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12527en_AU
dc.identifier.volume19en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectCrystal structureen_AU
dc.subjectSolvent propertiesen_AU
dc.subjectPhase transformationsen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectCationsen_AU
dc.subjectWateren_AU
dc.subjectAnionsen_AU
dc.subjectDehydrationen_AU
dc.subjectHumidityen_AU
dc.titleExtensive sequential polymorphic interconversion in the solid state: two hydrates and ten anhydrous phases of hexamidine diisethionateen_AU
dc.typeJournal Articleen_AU
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