An unusual C(sp(2))-H...Cl interaction in the solid state: Reinvestigation of 4,6-dimethylpyrimidine-2-thione hydrochloride monohydrate
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AbstractThe 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 Angstrom. 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(sp(2))--H...Cl interaction, bridging consecutive molecular chains.
All Author(s) ListSeth S, Das AK, Mak TCW
Journal nameActa Crystallographica Section C: Crystal Structure Communications
Volume Number52
Pages910 - 913
LanguagesEnglish-United Kingdom
Web of Science Subject CategoriesChemistry; Chemistry, Multidisciplinary; Crystallography; CRYSTALLOGRAPHY

Last updated on 2020-01-06 at 02:24