Structure of ionic cocrystals piperidinium 2-thiobarbiturate-2-thiobarbituric acid

The structure of ionic cocrystals of piperidinium 2-thiobarbiturate with 2-thiobarbituric acid PipeH(+)(HTBA(-))H(2)TBA (I) (H(2)TBA is 2-thiobarbituric acid, Pipe is piperidine) is determined. The asymmetric unit of I contains a H(2)TBA molecule in the form of thionemonocarbonyl tautomer, the HTBA(-)ion, and the PipeH(+) piperidinium ion. The structure is stabilized by the intermolecular O-HaEuro cent aEuro cent aEuro cent O, N-HaEuro cent aEuro cent aEuro cent S, and N-HaEuro cent aEuro cent aEuro cent O hydrogen bonds (HBs) forming a three-dimensional framework. The results of single crystal XRD and IR spectroscopy indicate the formation of strong O-HaEuro cent aEuro cent aEuro cent O HB. The topological analysis of the HB network in I is performed.