1-Methyl-5-nitro-imidazolium chloride

IUCrdata. 2022 Sep 8;7(Pt 9):x220878. doi: 10.1107/S2414314622008781. eCollection 2022 Sep.

Abstract

The title salt, C4H6N3O2 +·Cl-, exhibits multiple hydrogen-bonding inter-actions involving the nitro-imidazolium cation and the chloride anion. Strong hydrogen bonds between the amine hydrogen atom and the chloride anion link the ionic moieties. Of note, with respect to H⋯Cl inter-actions, the central aromatic hydrogen atom displays a shorter inter-action than the other aromatic hydrogen atom. Finally, inter-actions are observed between the nitro moiety and methyl H atoms. While no π-π stacking is observed, anion-π inter-actions are present. The crystal was refined as a two-component twin.

Keywords: crystal structure; hydrogen bonding; imidazolium; π-hole.