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dc.contributor.authorCorpinot, Mérina Ken
dc.contributor.authorStratford, Samuel Aen
dc.contributor.authorArhangelskis, Mihailsen
dc.contributor.authorAnka-Lufford, Jodieen
dc.contributor.authorHalasz, Ivanen
dc.contributor.authorJudaš, Nenaden
dc.contributor.authorJones, Billen
dc.contributor.authorBučar, Dejan-Krešimiren
dc.date.accessioned2016-06-23T12:31:53Z
dc.date.available2016-06-23T12:31:53Z
dc.date.issued2016-05-27en
dc.identifier.issn1466-8033
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/256457
dc.description.abstractA series of theophylline cocrystals involving fluorobenzoic acids was prepared and structurally characterised. The cocrystals display compositions and hydrogen-bond patterns that could not be predicted based on extensive literature/database surveys and the use of other tools. The study demonstrates that – without the use of first-principles crystal structure prediction methods – it is still remarkably difficult to predict and understand the outcomes of cocrystallisation attempts involving small and rigid molecules.
dc.description.sponsorshipMKC and DKB gratefully acknowledge financial support from the UCL Faculty of Mathematical and Physical Sciences. DKB and WJ thank the Royal Society for a Newton International Fellowship and the Isaac Newton Trust (Trinity College, University of Cambridge) for funding. MA thanks the EPSRC for a studentship, while SAS acknowledges funding through the EPSRC CASE scheme with Pfizer. We are grateful for computational support from the UK national high performance computing service, ARCHER, for which access was obtained via the UKCP consortium and funded by EPSRC grant (EP/K013564/1).
dc.languageEnglishen
dc.language.isoenen
dc.publisherRoyal Society of Chemistry
dc.rightsAttribution 4.0 International
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.titleOn the predictability of supramolecular interactions in molecular cocrystals – the view from the benchen
dc.typeArticle
dc.description.versionThis is the final version of the article. It first appeared from the Royal Society of Chemistry via https://doi.org//10.1039/C6CE00293Een
prism.endingPage5439
prism.publicationDate2016en
prism.publicationNameCrystEngCommen
prism.startingPage5434
prism.volume18en
dc.identifier.doi10.17863/CAM.401
dcterms.dateAccepted2016-05-27en
rioxxterms.versionofrecord10.1039/C6CE00293Een
rioxxterms.versionVoRen
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/en
rioxxterms.licenseref.startdate2016-05-27en
dc.contributor.orcidArhangelskis, Mihails [0000-0003-1150-3108]
dc.contributor.orcidJones, Bill [0000-0002-4690-4852]
dc.identifier.eissn1466-8033
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (1127438)
pubs.funder-project-idIsaac Newton Trust (1238(j))
pubs.funder-project-idRoyal Society (nf100747)
cam.orpheus.successThu Jan 30 10:20:22 GMT 2020 - Embargo updated*
rioxxterms.freetoread.startdate2017-05-27


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International