4,6-Diaminopyrimidine-2(1H)-thione hemihydrate: a three-dimensional hydrogen-bonded framework.
Acta crystallographica. Section C, Crystal structure communications(2012)
摘要
In the title compound, C(4)H(6)N(4)S·0.5H(2)O, there are two independent pyrimidinethione units, both of which lie across mirror planes in the space group Cmca. Hence, the H atoms bonded to the ring N atoms in each molecule are disordered over two symmetry-related sites, each having an occupancy of 0.5. The water molecule lies across a twofold rotation axis parallel to [010]. The molecular components of (I) are linked by seven independent hydrogen bonds, of N-H···N, N-H···S, N-H···O and O-H···S types. A combination of disordered N-H···N hydrogen bonds and ordered N-H···S hydrogen bonds links the pyrimidinethione units into a continuous tubular structure. The water molecule acts as both a double donor of hydrogen bonds and a double acceptor, forming hydrogen bonds with components of four distinct pyrimidinethione tubes, thus linking these tubes into a three-dimensional structure.
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