Pyrogallol[4]arenes as Frustrated Organic Solids

Two forms of interdigitated layered arrangements of <i>C</i>-pentylpyrogallol­[4]­arene (PgC₅) have been structurally elucidated and show variations in packing arrangements and host–guest interactions. Molecular dynamics simulations reveal a propensity for formation of self-included dimers, with or without incorporated solvent. Combined gas sorption and PXRD results show the presence of seven forms of PgC₅, with and without CO₂ (and their interconversions). This is the first CO₂ gas sorption study of pyrogallol[4]­arenes, and it provides evidence that pyrogallol[4]­arenes may act as frustrated organic solids