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Journal of Structural Chemistry

2013 year, number 3

CRYSTAL STRUCTURE OF POTASSIUM 2-THIOBARBITURATE

N. N. Golovnev1, M. S. Molokeev2, M. Yu. Belash3
1Siberian Federal University, Krasnoyarsk
ngolovnev@sfu-kras.ru
2L. V. Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk
3Institute of Chemistry and Chemical Technology, Siberian Division, Russian Academy of Sciences, Krasnoyarsk
Keywords: crystal structure, potassium thiobarbiturate, hydrogen bonds, ПЂ–ПЂ interaction

Abstract

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.