Crystal and molecular structure of tricarbonyl(exo-7-phenylcyclohepta-1,3,5-triene)iron

Abstract

The crystal and the molecular structure of the title compound have been determined by X-ray diffraction methods from photographic data assessed by a film-scanner. Crystals are orthorhombic, space group Pca2₁, with Z= 4 in a cell with a= 12,48(1), b= 14.90(2), c= 7.53(1)Å. The structure was solved by Patterson and Fourier methods, and refined by least-squares techniques to R 0.081 2 for 406 reflections. The geometries of the (formal) butadiene-iron systems in derivatives of cycloheptatriene and azepine are compared and analysed.