Abstract

The molecular structure of thiophene has been determined by a joint analysis of data obtained by gas-phase electron diffraction, rotational spectroscopy and liquid crystal NMR spectroscopy. Liquid crystal NMR data which show only small effects from orientational deformation were used in this structural analysis. The study illustrates the complementary nature of information obtained by liquid crystal NMR spectroscopy and that obtained by the other techniques. Geometrical parameters ( r α) for thiophene from the final joint analysis are: rC(2)H(6) = 106.88(6), rC(3)H(7) = 108.12(11), rC(2)C(3) = 137.83(15), rSC(2) = 171.36(11), rC(3)C(4) = 142.74(11) pm, ∠H(6)C(2)S= 120.24(8), ∠H(7)C(3)C(4) = 124.06(6), ∠C(5)SC(2) = 92.56(8)°.

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