The compound of tetraacetyldibenzylhexaazaisowurtzitane (TADBIW) is an important precursor of synthesizing the high energetic dense compound of hexanitrohexaazaisowurtzitane (HNIW). We can obtain TADBIW by using hydrogenolysis of hexabenzylhexaazaisowurtzitane (HBIW). In the process of hydrogenolysis of HBIW, it will generate a variety of intermediates, one of them is the compound of triacetyltribenzylhexaazaisowurtzitane (TATBIW). We have synthesized the title compound and prepared its single crystal. In the paper, the crystal and molecular structure of TATBIW.0.5H2O is described. Its crystal belongs to the triclinie and space group P-1. The cell is comprised of two TATBIW and one water molecules. The success of synthesizing TATB1W can help us to research the mechanism of the reduction of HBIW and produce high yields of the end products.