, Volume 54, Issue 3, pp 566-570
Date: 27 Jun 2013

Crystal structure of potassium 2-thiobarbiturate

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The crystal and molecular structure of potassium thiobarbiturate C4H3KN2O2S (C4H4N2O2S-2-thiobarbituric acid, H2TBA) is determined. Crystallographic data for KHTBA are as follows: a = 11.2317(17) Å, b = 3.8687(6) Å, c = 14.557(2) Å, β = 97.448(4)°, V = 627.18(17) Å3, space group P2/c, Z = 4. Each potassium ion is linked with four oxygen atoms and two S atoms forming a distorted octahedron. N-H…O and C-H…S hydrogen bonds form a branched three-dimensional network. The structure is also stabilized by the π-π interaction of heterocyclic HTBA ions.

Original Russian Text Copyright © 2013 by N. N. Golovnev, M. S. Molokeev, M. Yu. Belash
Translated from Zhurnal Strukturnoi Khimii, Vol. 54, No. 3, pp. 512–516, May–June, 2013.