| 摘 要： | The crystal structure of 2-(m-cyanophenyl)-5-cyanobenzothiazole has been determined by X-ray single crystal diffraction method and its conformational analysis and its two isomers have been carried out by employing the PCILO method. The crystal of title compound belongs to the monoclinic system, space group P2_1/c, a=23.793(7), b=3.852(1), c=27.004(11), β=98.40°(3), Z=8, D_(calc). =1.42g/cm~3, F(000)=1072, the final β=0.048. The crystals of this molecule and its two isomers belong to a same space group, but the packing schemes of the molecules in the unit cell, the separations and the mutual orientation of-C≡N bonds are not same. From the detailed analysis and comparison of their packing schemes in crystal, it can be considered that they may be possible to polymerize to different extent in the solid state by appropriate energy stimulation.
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