Understanding the structural properties of p-xylylenebis(triphenylphosphonium) cation under different pH and anion conditions

The organisation of the p-xylylenebis(triphenylphosphonium) dication in the solid state, in crystals formed under a variety of conditions, at different pH values and in the presence of THF and other potential building moieties including p-sulfonatocalix[4]arene, 1-methyl-3-butylimidazolium and aquated gadolinium(III) has been investigated using single crystal X-ray diffraction studies. Striking changes in the dication conformations (cis- and trans-) that contribute to the different crystal packings of the dication (two-dimensional layerings and three-dimensional scaffoldings) have been established for five different compounds. The interplay and the self-assembled arrays of the dication with other incorporated components and the overall non-covalent interactions have been quantified using Hirshfeld surface analyses.