On the predictability of supramolecular interactions in molecular cocrystals-the view from the bench
Published version
Peer-reviewed
Repository URI
Repository DOI
Type
Article
Change log
Authors
Corpinot, MK
Stratford, SA
Arhangelskis, Mihails https://orcid.org/0000-0003-1150-3108
Anka-Lufford, J
Halasz, I
Abstract
A series of cocrystals involving theophylline and fluorobenzoic acids highlights the difficulty of predicting supramolecular interactions in molecular crystals.
Description
Keywords
3402 Inorganic Chemistry, 34 Chemical Sciences
Journal Title
CrystEngComm
Conference Name
Journal ISSN
1466-8033
1466-8033
1466-8033
Volume Title
18
Publisher
Royal Society of Chemistry (RSC)
Publisher DOI
Sponsorship
EPSRC (1127438)
Isaac Newton Trust (1238(j))
The Royal Society (nf100747)
Isaac Newton Trust (1238(j))
The Royal Society (nf100747)
MKC 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).