Molecular Structure of Thionyltetrafluoride, SOF4

A gaseous electron-diffraction investigation of SOF4 has led to the discovery of four models in excellent agreement with experiment, all with molecular symmetry C2υ corresponding to replacement of an equatorial fluorine atom of a trigonal bipyramid with oxygen. The models differ largely in the relative magnitudes of the F(eq)···F(eq) and F(eq)···O distances and the F(ax)···F(eq) and F(ax)···O distances. The favored model has the following distance (ra), angle, and root-mean-square amplitude (la) values (parenthesized errors are 2σ): S=O=1.403 Å (0.0032), S–F(eq) = 1.552 Å (0.0043), S–F(ax) = 1.575 Å (0.0038), F(eq)···F(eq) = 2.545 Å (0.0259), F(ax)···O = 2.121 Å (0.0073), F(eq)···O = 2.621 Å (0.0139), F(ax)···F(eq) = 2.204 Å (0.0050), F(ax)··· = 3.150 Å (0.0076), ∠F(eq)SF(eq) = 110.17°(1.82), ∠F(ax)SO = 90.65°(0.42), ∠F(ax)SF(eq) = 89.63°(0.24), ∠F(eq)SO = 124.91°(0.92), lS = O = 0.0367Å (0.0050), lS–F(eq) = lS–F(ax) = 0.0540Å (0.0029), lF(eq)...F(eq) = 0.0468Å (0.0124), lF(ax)...O = 0.0431Å (0.0055), lF(eq)...O = 0.0758Å (0.0192), lF(ax)...F(eq) = 0.0962Å (0.0074), and lF(ax)...F(ax) = 0.0611Å (0.0122).