Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs)

Rachael Elaine Skyner, John B. O. Mitchell, Colin Groom

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)641-652
Number of pages12
JournalCrystEngComm
Volume19
Issue number4
Early online date19 Dec 2016
DOIs
Publication statusPublished - 28 Jan 2017

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