Nature of the novel C15H15ligand in [W(CO)2(η5-C5H5)(η3-C15H15)]

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Abstract
A structural study of the compound originally formulated as [W(CO)2(C5H5)4] has revealed that it is actually [W(CO)2(η5-C5H5)(η3-C15H15)]. The substance crystallizes in the monoclinic space group P21/c with a= 13.578(8), b= 20.967(9), c= 13.831(8), Å, β= 109.72(6)°, and Z= 8 for Dc= 1.79 g cm–3. The final R value was 0.079 for 2 458 independent observed reflections. In the two crystallographically independent molecules the W–C(η3) bonds show significant internal variation: the unique W–C lengths average 2.19 Å and the remaining ones, 2.36 Å. The W–C(η5) bond lengths average 2.34 Å. The five-membered ring bonded in an allylic fashion to the tungsten atom contains two tetrahedral carbon atoms, each of which is bonded to one C5H5 group and one hydrogen atom. The two C5H5 sub-units may be viewed as dienes and differ in the location of the tetrahedral carbon atoms. It exists in the 2 position on one and the 3 position on the other. The C5H5 groups are in a cis-arrangement, exo to the tungsten atom.

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