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Published September 1965 | Published
Journal Article Open

The crystal structure of α-keto-1,1'-trimethyleneferrocene


The crystal structure of α-keto-1,1'-trimethyleneferrocene has been determined by three-dimensional X-ray diffraction analysis. This compound, Ca_3H_(12)OFe, crystallizes in the centrosymmetric monoclinic space group P2_1/a. The unit cell contains four molecules and has the dimensions a=22.981 ± 0.002, b=7-381 ± 0.001, c=5.833 ± 0.001 Å; β = 93.38 ± 0.02°. A trial structure was obtained from the locations of the iron-iron vectors in the (001) Patterson projection and was refined in both two and three dimensions by the method of least squares. The final reliability factor, R, was 0.067. The dihedral angle between the best planes through the two nearly planar cyclopentadienyl rings is about 8.8 °. The average ring carbon-carbon bond distance is 1.424 ± 0.010 Å and the average iron-carbon bond distance is 2.039 ± 0.006 Å. The principal thermal motion is a vibration of the entire molecule in a direction roughly perpendicular to the ab plane.

Additional Information

© 1965 International Union of Crystallography. (Received 12 August 1964). Contribution No. 3149 from the Gates and Crellin Laboratories of Chemistry. We wish to thank Dr E. A. Hill, who supplied the sample of α-keto-1,1'-trimethyleneferrocene used in this study. One of us (N. D. J.) is grateful to the Division of General Medical Sciences, United States Public Health Service for a Predoctoral Fellowship during the tenure of which this investigation was carried out.

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August 19, 2023
October 23, 2023