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The crystals of [C6H9N2S+.Cl.H2O] are composed of 4,6-dimethyl-2-thioxopyrimidinium cations, Cl anions and water molecules of crystallization. The Cl ion and the water O(1W) atom are strongly bonded to the cation by N—H...Cl and N—H...O hydrogen bonds, forming a hydrated molecule. The cation is almost coplanar with the Cl anion while the water O(1W) atom deviates significantly from the plane of the cation. The molecules form stacks along the z axis with an interplanar distance of 3.62 Å. A three-dimensional network of hydrogen bonds links molecules in consecutive planes with H2O molecules and Cl ions in the lattice cavities and thus stabilizes the molecular packing. The lattice exhibits an unusual C(sp2)—H...Cl interaction, bridging consecutive molecular chains.

Supporting information

cif

Crystallographic Information File (CIF)
Contains datablocks text, de1010a

CCDC reference: 126526

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