(1) C12H31B9ORu, M(r) = 389.3, orthorhombic, P2(1)2(1)2(1), a = 11.310 (3), b = 18.146 (11), c = 18.926 (4) angstrom, V = 3884 (3) angstrom 3, two independent molecules per asymmetric unit, Z = 8, D(x) = 1.331 Mg m-3, lambda(Mo K-alpha) = 0.71069 angstrom, mu = 0.786 mm-1, F(000) = 1600, T = 291 (1) K, R = 0.0254 for 3578 independent observed reflections. The title compound is formed by the reaction of [6-(eta-p-cymene)-6-RuB9H13] with ethanolic NaOH. A crystallographic study shows the presence of an endo-hydrogen atom at the B(7) position and B-11 NMR spectroscopy indicates this structure is retained in solution. A series of EHMO (extended Huckel molecular orbital) calculations suggests that the endo-hydrogen is a result of both the terminal ligand substitution at B(6) and the metallatropic shift of the Ru atom.
|Number of pages||5|
|Journal||Acta Crystallographica Section C: Crystal Structure Communications|
|Publication status||Published - 15 Apr 1992|