Molecular and Valence Structures of Complexes of Cyclo-Octatetraene with Iron Tricarbonyl

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Abstract
Structure determinations by x‐ray diffraction methods indicate that Fe(CO)3 units are bonded to a butadiene type of residue in C8H8Fe(CO)3(I), and in (OC)3FeC8H8Fe(CO)3 (II), where the two Fe(CO)3 units are on opposite sides of the C8H8 ring. The dihedral C8H8 ring in (I) and the chair C8H8 ring in (II) are previously unknown and unsuspected geometries for cyclo‐octatetraene. Crystals of (I) have symmetry Pnam, within experimental error, with four molecules in a unit cell defined by the parameters a=6.54, b=13.46, c=11.50 Å. Crystals of (II) are of symmetry P21/n, with four molecules in a unit cell which has parameters a=12.52, b=13.38, c=8.86, and β=111°. Final values of R=Σ | | F0 | — | Fc ‖/Σ | F0 | are 0.09 for (I) and 0.10 for (II) for all observed reflections. The bonding of Fe to the butadiene‐like residues is discussed.

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