Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs)
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The abundance of crystal structures of solvated organic molecules reflects the common role of solvent in the crystallisation process. An understanding of solvation is therefore important for crystal engineering, with solvent choice often affecting polymorphism as well as influencing the crystal structure. Of particular importance is the role of water, and a number of approaches have previously been considered in the analysis of large datasets of organic hydrates. In this work we attempt to develop a method suitable for application to organic hydrate crystal structures, in order to better understand the distribution of water molecules in such systems. We present a model aimed at combining the distribution functions of multiple atom pairs from a number of crystal structures. From this, we can comment qualitatively on the average distribution of water in organic hydrates.
Skyner , R E , Mitchell , J B O & Groom , C 2017 , ' Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs) ' CrystEngComm , vol 19 , no. 4 , pp. 641-652 . DOI: 10.1039/C6CE02119K
© 2016 the Authors. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.1039/C6CE02119K
The authors thank the University of St Andrews, EPSRC (grant EP/L505079/1).
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