Albesa-Jove, D., Zhigang, Pan, Harris, Kenneth David Maclean and Uekusa, H. A solid-state dehydration process associated with a significant change in the topology of dihydrogen phosphate chains, established from powder X-ray diffraction. Crystal Growth & Design 8 (10) , pp. 3641-3645. 10.1021/cg800226e |
Abstract
The anhydrous crystalline phase of chloroquine bis-(dihydrogen phosphate) is obtained by dehydration of the corresponding hydrate phase, but in common with many solid-state dehydration processes, the product is obtained as a polycrystalline powder, thus limiting the opportunity to carry out structural characterization using single crystal X-ray diffraction techniques. Instead, structure determination of the anhydrous phase has exploited the capabilities of modern powder X-ray diffraction techniques, employing the direct-space Genetic Algorithm technique for structure solution followed by Rietveld refinement. The results reveal that the dehydration process is associated with a significant change in the topology of hydrogen bonded chains of dihydrogen phosphate anions, arising from a change in the hydrogen bonding arrangement within the chains, together with a significant change in the conformation of the chloroquine cation.
Item Type: | Article |
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Date Type: | Publication |
Status: | Published |
Schools: | Advanced Research Computing @ Cardiff (ARCCA) Chemistry |
Subjects: | Q Science > QD Chemistry |
Publisher: | ACS Publications |
ISSN: | 1528-7483 |
Last Modified: | 04 Jun 2017 01:54 |
URI: | http://orca.cf.ac.uk/id/eprint/5835 |
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