乙酰基二茂铁的晶体和分子结构

THE CRYSTAL AND MOLECULER STRUCTURE OF ACETYL FERROCENE

乙酰基二茂铁是按付氏酰基化反应制备的,在CHCl溶剂中培养得到血红色柱状晶体,经元素分析及结构分析共分子式为CHOFe。在CAD4-四园衍射仪上用Mo K射线以θ—2θ扫描在3°≤2θ≤56°范围收集衍射数据。

The crystal and molecular structure of the title compound was determined by X-ray analysis. The intensities of 2991 independent reflections with I>2σ were measured by an Enraf-Nonius CADdiffractometer with Mo-Kradiation. The crystal belongs to space group P21/c with cell dimensions a=18.807(3), b=5.786(1)。c=20.557(6), β=116.86(1)°and z=8. The structure was solved by Patterson function and direct method, and refined by full matrix least squares with 2991 (I>2σ) reflections. The refinement converged at R=0.035. There are two acetyl ferroeene molecules in an asymmetric unit. The geometrical features of the molecules as well as the characteristics of the molecular packing in the unit cells are considerd.