Stoichiometric and polymorphic salt of imidazolium picrate monohydrate

Abstract

The asymmetric unit of the title co-crystal salt, 1H-imidazol-3-ium 2,4,6-trinitrophenolate monohydrate, C4H7N2+·C6H2N3O7−·H2O, contains one imidazolium cation, one picrate anion and one solvent water molecule of crystallization. The phenolic proton has been transferred to an imidazole N atom. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds into a three-dimensional network which is further consolidated by weak C—H...O hydrogen bonds. In addition, π–π stacking interactions occur between pairs of imidazolium cations and picrate anions. If only the classical N—H...O and O—H...O hydrogen bonds are considered, the component ions are linked into a three-dimensional threefold interpenetrating network of the topological typeutp[or (10,3)-d]. Hirshfeld surface analysis indicates the crystal structure is mainly stabilized by H...·O contacts of the hydrogen bonds.