A neutron diffraction study of Cp2Ti{(μ-H)2BC8H14}

The structure of Cp2Ti{(μ-H)2BC8H14} has been determined by single-crystal neutron diffraction methods. The geometrical parameters of the central four-atom core, Ti(μ-H)2B, are: TiH=1.904(15), 1.933(17) Å; BH=1.298(15), 1.333(13) Å; TiHB=94.1(8)°, 96.7(9)°; HTiH=65.3(6)°, HBH=103.8(9)°; Ti⋯B=2.426(12) Å; H⋯H=2.071(19) Å. The final weighted agreement factor is Rw=8.7% for 2635 unique reflections collected at 20 K from a crystal of volume 0.8 mm3 at the Argonne Intense Pulsed Neutron Source (IPNS). This structure determination represents the first neutron diffraction analysis of a TiH bonding distance in a molecule, as well as the first neutron analysis of a TiHB bridge bond.