Abstract
In the title compound, C12H18N4OS2+·2HSO4−·H2O, the protonated thiamine cation exhibits the frequently observed F conformation with respect to the methylene bridge atom. The value of the torsion angle φ5α formed by the side chain is quite different from the frequently observed range, possibly because of the packing specificity/hydrogen bonding of the crystal structure. The thiazolium and pyrimidine rings interact with the anions through intermolecular/electrostatic contacts. The thiamine cations form `head-to-head' hydrogen-bonded dimers. The bisulfate anions are dimerized themselves and an extensive three-dimensional network of classical hydrogen bonds is observed through the anionic dimers. The anions occupy positions close to the `anionic holes' of the thiamine cation, leading to a host–guest structure.
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