The crystal and molecular structure of (η5-cyclopentadienyl)(η4-2, 4-dimesityl-3, 5-diphenylcyclopentadienone)cobalt Academic Article uri icon

abstract

  • The crystal structure of (η5-cyclopentadienyl)(η4-2, 4-dimesityl-3, 5-diphenylcyclopentadienone)cobalt, CoC40H37O, was determined from 3385 unique reflections obtained with a computer automated diffractometer. The unit cell is triclinic with a = 8.401(3), b = 9.339(1), c = 20.343(3) Å; α =95.39(1), β = 92.26(1), γ = 104.93(2)°; ρ{variant} = 1.154 g cm-3, space group (assumed) P1 and Z = 2. Refinement of the data by the full matrix least squares procedure with anisotropic temperature factors for all non-hydrogen atoms and calculated positional and thermal parameters for hydrogen atoms resulted in a final R value of 0.044 (RW = 0.0550. The structure consists of two five membered rings π-bonded to cobalt. The cyclopentadienyl ring is planar with all five carbon atoms equidistant from the metal. However, the cyclopentadienone ring is decidedly nonplanar with the C1, C2, C3 C4 fragment making a dihedral angle of 10.9° with the mean plane formed by C1, C5, O, C4. Torsional angles show that the substituent rings are twisted about the cyclopentadienone ring so as to minimize steric interactions. However, the short hydrogen-hydrogen interactions are sufficient to create a sizeable barrier to rotation about the mesityl-cyclopentadienone bonds. © 1980.

author list (cited authors)

  • Clearfield, A., Rudolf, P., Bernal, I., & Rausch, M. D.

citation count

  • 6

publication date

  • January 1980