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Citation: Qian Min-Xie, Cao Yong, Fu Heng, Tang You-Qi, Zhang Fu-Gui. The Crystal Structure of Trithiophene TCNQ Complex——The Application of MM Method and Computer Graphic Technique in the Determination of Crystal Structure[J]. Acta Physico-Chimica Sinica, ;1990, 6(03): 277-282. doi: 10.3866/PKU.WHXB19900306 shu

The Crystal Structure of Trithiophene TCNQ Complex——The Application of MM Method and Computer Graphic Technique in the Determination of Crystal Structure

1.
Institute of Chemistry, Academia Sinica; Institute of Electronics, Academia Sinica

Received Date: 16 July 1988
Available Online: 15 June 1990

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.
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