The crystal and molecular structure of (1,1′-trimethylenedicyclopentadienyl)titanium dichloride

Abstract

The crystal and molecular structure of (1,1′-trimethylenedicyclopentadienyl)titanium dichloride, [(CH 2 ) 3 (C 5 H 4 ) 2 ]TiCl 2 , has been determined from three-dimensional X-ray data collected by counter techniques. The coordination about the titanium atom is a distorted tetrahedron comprised of the two chlorine atoms and the centroids of the π-cyclopentadienyl rings of the 1,1′-trimethylenedicyclopentadienyl group. The Cl-Ti-Cl bond angle is 93.69(5)° and the (centroid)-Ti-(centroid) angle is 132:64°. The Ti-Cl bond distances are 2.372(1) and 2.364(3) A ̊ . The titanium- (ring centroid) distances are 2.061 and 2.060 A ̊ and the range of the Ti-C distances associated with the π-cyclopentadienyl rings, 2.407(3) to 2.360(4) A ̊ , establishes the pentahapto coordination mode of these groups. Crystal data: a = 8.490(2), b = 14.209(4), c = 10.185(2) A ̊ , β = 90.43(2)°, space group P 2 1 / n , Z = 4, D o = 1.57(1) and D c = 1.57 g·cm -3 . The structure was refined by least-squares techniques, using 1668 independent reflections for which F 2 o > 3σ( F 2 o ), and the refinement converged to a conventional R factor (on F of 2.9%.