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The crystal structure of K 2 [5-CO 2 -2-TU] · 1.5 H 2 O, C 5 H 5 K 2 N 2 O 4.5 S, has been determined at room temperature. The colorless crystals are monoclinic, space group  C 2/ c  with unit cell dimensions  a  = 14.238(6) Å,  b  = 6.893(4) Å,  c  = 20.050(4) Å,  β  = 102.34(2)°,  Z  = 8 and  D  x  = 1.903 Mg m −3 . The structure was solved by direct methods and refined by a full-matrix least-squares procedure to final  R  = 0.029 using 1494 reflections. The structure is comprised of K +  cations, 5-carboxylate-2-thiouracilate dianions and water molecules in the ratio 4:2:3. The analysis shows that deprotonation of the thionucleobase occurs at the thioamide N(1) atom and at the carboxyl group. The two cations exist in seven coordinate NO 5 S geometries, one based on a pentagonal bipyramid and the other based on a capped octahedron.

Crystal and molecular structure of dipotassium 5-carboxylato-2-thiouracilate sesquihydrate