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本工作测定了2—二茂铁基—3—苯基丙烯腈(C_5H_5FeC_5H_4CCNCHC_6H_5)的晶体结构。晶体属单斜晶系,P2_1/n空间群。晶胞参数为:a=6.785,b=11.327,c=19.578A,β=93.85°,每个晶胞中含四个分子。用于计算的独立衍射数据为2289个。用重原子法解出Fe原子坐标,直接法解出其他非氢原子坐标。经最小二乘修正,R因子为0.0343。结构分析表明二茂铁基的两个环戊二烯环基本平行,且呈复盖型结构,主要键长的平均值:C—C=1.416A,Fe—C=2.033A。分子中的丙烯腈平面、CP环平面及苯环平面均有较小交角,且单键键长缩短、双键键长(1.342A)增长,说明在分子范围内生成共轭π键。
This work measured the 2-ferrocenyl-3-phenyl acrylonitrile (C_5H_5FeC_5H_4CCNCHC_6H_5) crystal structure. The crystal is monoclinic, P2_1 / n space group. The unit cell parameters are: a = 6.785, b = 11.327, c = 19.578A, β = 93.85 °, with four molecules per unit cell. The independent diffraction data used for the calculation was 2289. Solve the atomic coordinates of Fe by the method of heavy atom, and find the coordinates of other non - hydrogen atoms directly. The least squares correction, R factor of 0.0343. The structural analysis shows that the two cyclopentadienyl rings in the ferrocenyl group are basically parallel and in a covered structure with the average of the main bond lengths: C-C = 1.416A and Fe-C = 2.033A. In the molecule, the plane of acrylonitrile, the plane of CP ring and the plane of benzene ring all have smaller angles of intersection, and the length of single bond decreases, and the length of double bond increases (1.342A), indicating the formation of conjugated π bond in the molecular range.