Pyrogallol[4]arenes as Frustrated Organic Solids

Two
forms of interdigitated layered arrangements of C-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.