论文部分内容阅读
本文用X射线单晶衍射法测定了2-间氰基苯基-5-氰基苯并噻唑的晶体结构,并用PCILO法对该化合物和另外二个同分异构体进行了构象分析。标题化合物属于单斜晶系,空间群P2_1/c,a=23.793(7),b=3.852(1),c=27.004(11),β=98.40(3)°,z=8,D_计=1.42g/cm~3,F(000)=1072,最后一致性因子R=0.048。该分子及其二个同分异构体的空间群相同,但分子在晶胞中堆积的方式并不相同,—c≡N键的间隔和取向亦不相同。根据对它们堆积情况的详细比较和分析,认为它们在外加适当能量时可能发生不同程度的固态聚合反应。
In this paper, the crystal structure of 2-m-cyanophenyl-5-cyanobenzothiazole was determined by X-ray single crystal diffraction and the conformational analysis of the compound and the other two isomers was performed by PCILO method. The title compound belongs to the monoclinic system with space group P2_1 / c, a = 23.793 (7), b = 3.852 (1), c = 27.004 (11), β = 98.40 (3) °, z = 8, = 1.42g / cm ~ 3, F (000) = 1072, the last concordance factor R = 0.048. The space group of the molecule and its two isomers are the same, but the manner in which the molecules accumulate in the unit cell is different, and the spacing and orientation of the -c≡N bond are also different. Based on a detailed comparison and analysis of their accumulation, it is believed that they may undergo different degrees of solid-state polymerization with the application of appropriate energy.