A study of dimethylsulfoxide solvates using the Cambridge Structural Database (CSD)

A dataset of 165 molecular structures of dimethylsulfoxide (DMSO) solvates has been generated from an exploration of the Cambridge Structural Database (CSD). The variety of the dataset analyses comprised: immediate hydrogen bond environment of the solvent molecules and their involvement in extended hydrogen bond motifs, coordination environments, and solvated/unsolvated pairs and donor/acceptor examination. Two different hydrogen bond environments were identified in which DMSO is found to be either a double (60%) or a single proton acceptor. IsoGen provided statistical information on hydrogen bond lengths and angles. The results corresponded with the findings of environmental investigations confirming DMSO's singular acceptor preferences. In most of the structures (72%) DMSO is attached on the periphery of the structural arrangement and does not take part in building of the structure. Finally, 32 structural pairs, in which a single host molecule has both known solvated and unsolvated forms, were identified and compared. In these paired structures 65.2% of solvated forms encounter reduction of hydrogen bond utilisation compared to the unsolvated form. © 2012 The Royal Society of Chemistry.