Lewis base-free phenyllithium: determination of the solid-state structure by synchrotron powder diffraction

The solid-state structure of unsolvated, Lewis base-free phenyllithium (LiC6H5) was determined. The structure was computed through ab initio techniques together with difference Fourier analysis and consecutive Reitveld refinements. Solid phenyllithium was found to be composed of dimeric Li2Ph2 molecules, which strongly interact with nearby Li2Ph2 moieties, producing a polymeric, infinite-ladder structure along the crystallographic b-axis.