Acta Cryst. (2008). C64, o609-o612 [ doi:10.1107/S0108270108032769 ]
Abstract: Two oxidation products of 1-(diaminomethylene)thiourea (HATU) are reported, obtained from reactions with hydrogen peroxide at two different concentrations; these are 3,5-diamino-1,2,4-thiadiazole, C2H4N4S, (I), related to HATU by intramolecular N-S bond formation, and 1-(diaminomethylene)uronium hydrogen sulfate, C2H7N4O+·HSO4-, (II). In (I), molecular hydrogen-bonded chains could be distinguished, further organized in a herring-bone-like pattern. The structure of (II) is stabilized by an extensive network of N-H
O and O-HO hydrogen bonds, where hydrogen-bonded anion chains and characteristic cation-anion motifs are present. The compounds are of importance not only with respect to crystal engineering, but also in the design of new synthetic routes to HATU transition metal complexes.
Formula: C2H4N4S and C2H7N4O+·HSO4-
 |   Structure factor file (CIF format) (53.2 kbytes) |
| Structure factor file (CIF format) (78.8 kbytes) |
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