ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
The solution interaction of diatrizoic acid with water towards hydrate formation
Abstract: The incorporation of water into crystalline materials leads to significant problems in pharmaceutical formulation, as these materials show thermodynamically the lowest solubility in water leading to reduced bioavailability and potential inefficiency of the medicine. We are working on determining the interactions between solute and water in the pre-crystallisation solution with the aim to predict hydrate formation before the crystallisation experiment. We have recently worked on diatrizoic acid, an X-ray contrast agent that forms a highly stable dihydrate, and collected neutron total scattering data on the compound in DMSO solution with six equivalents of water. While the found interactions are not strong enough to warrant hydrate formation, we also discovered that the dihydrate does not crystallise from these solutions - they yield previously unknown crystal forms. We now propose to determine the solution structure of diatrizoic acid in DMSO:water 1:1 mixtures, from which the dihydrate does crystallise. With this data, we can determine the interaction characteristics needed for hydrate formation to occur, and why this material does not result from lower water contents.
Principal Investigator: Dr Katharina Edkins
Experimenter: Dr Terri-Louise Hughes
Experimenter: Dr Benjamin Vella
Local Contact: Dr Zachary Amato
Experimenter: Miss Abbie Madden
Experimenter: Mr Alexander Park
DOI: 10.5286/ISIS.E.RB2510371
ISIS Experiment Number: RB2510371
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2510371-1 | SANDALS | 17 April 2028 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
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Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Dr Katharina Edkins et al; (2025): The solution interaction of diatrizoic acid with water towards hydrate formation, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510371
Data is released under the CC-BY-4.0 license.
