Abstract: In the crystal of title complex, the orientation of trithiophene is disorderdered. The determination of the crystal structure of trithiophene TCNQ complex is performed with direct method and trial and error by combining molecular mechanics and computer graphic technique.
The configuration of trithiophene is chosen reasonably with molecular mechanics. And then, the atomic coordinate parameters is transformed into crystal coordinate system with computer graphic techinque. The calculated structural factors are fitted with the experimental factors. The structure is refined by using blocked cascade least-squares refinement. In addition, the packing analysis and the calculation of packing energy of the title complex are performed with OPEC program. The results explain clearly that the orientation disorder of trithiophene in the stack of title complex is favourable for energy.