Acta Crystallographica Section C

Crystal Structure Communications

Volume 65, Part 8 (August 2009)

organic compounds

 

Supramolecular motifs in the first structures of organic carboxylate salts of 1-(diaminomethylene)thiourea (HATU)

M. Holynska and M. Kubiak

Abstract: The structures of the first two organic carboxylate salts of 1-(diaminomethylene)thiourea (HATU), namely 1-(diaminomethylene)thiouron-1-ium formate, C₂H₇N₄S⁺·HCOO^-, (I), and bis[1-(diaminomethylene)thiouron-1-ium] oxalate dihydrate, 2C₂H₇N₄S⁺·C₂O₄^2-·2H₂O, (II), in which the oxalate lies on a symmetry centre, possess different extended hydrogen-bonding networks with different graph-set motifs. The R₂²(8) motif present in (I) does not appear in (II), but an R₂¹(6) motif is present in both (I) and (II). Compound (I) has a three-dimensional hydrogen-bonding network, whereas (II) has a layered structure with layers joined by hydrogen-bonding motifs that form R₄²(8) patterns. This work extends the known supramolecular structural data for HATU to include these organic carboxylates in addition to the previously characterized salts with inorganic acids.

Formula: C₂H₇N₄S⁺·CHO₂^- and 2C₂H₇N₄S⁺·C₂O₄^2-·2H₂O

	Structure factor file (CIF format) (87.4 kbytes) [ doi:10.1107/S0108270109026390/fa3194Isup2.hkl ] Contains datablock I
	Structure factor file (CIF format) (103.9 kbytes) [ doi:10.1107/S0108270109026390/fa3194IIsup3.hkl ] Contains datablock II

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