The title compound was synthesized by controlling the volumes of hydrogen consumed in the hydrogenolysis of hexabenzylhexaazaisowurtzitane (HBIW). The crystal and molecular structure of TAT-BIW•0.5H₂O was also described. Its crystal belongs to the triclinic system with space group P-1 and parameters: a＝0.9893(2) nm, b＝1.2624(3) nm, c＝1.3396(3) nm, V＝1.5963(6) nm³, Z＝2, D_c＝1.194 g•cm³. The success of synthesizing TATBIW will be helped to study the mechanism of the reduction of HBIW and improve the high yields of the final product.

Key words: triacetyltribenzylhexaazaisowurtzitane, crystal structure, synthesis, mechanism