β-二茂铁丙酰氮丙啶的分子和晶体结构

The Crystal and Molecular Structure of Ferrocenepropionylaziridine

本文报导用单晶X射线衍射仪测定β-二茂铁丙酰氮丙啶（C5H5FeC5H4C2H4CO·NC2H4）的晶体和分子结构。该晶体属正交晶系,P21Cn空间群,晶胞参数为a=5.792（7）,b=7.588（9）,c=30.491（8）（?）,V=1340.4 （?）3,z=4。Fe原子坐标用直接法和Patterson函数法定出,其他原子坐标以差值Fourier合成求得,经过最小二乘法修正,R因子为0.087。文中对分子的几何构型和氮丙啶环的排布方式作了讨论。

The crystal and molecular structure of the title compound was determined by X-ray analysis. The crystal is orthorhombic, belonging to space group P2_1Cn with cell dimensions a=5.792(7), b=7.588(9), c=30.491(3)(?), V=1340.4(?)~3, z=4. The structure was solved by Patterson and direct methods, and difference Fourier synthesis, corrected by full-matrix leastsquares procedure to the discrepancy factor R=0.087, The geometrical features of the molecules as well as the characteristics of the aziridine ring packing are discussed.