The X-ray crystal structure determination of the title compound has revealed a general flattening of the molecule with the nitrogen atom being pulled slightly into the plane defined by the three sulphur atoms. The crystals are rhombohedral, space group R3c, with a = 7.721 (2) Å, α = 105.14(2)°, and Z = 2. The structure was solved by direct methods and refined to a final R = 0.024 (R′ = 0.041) for 649 unique reflections. Ab initio molecular orbital calculations show that the sulphur and nitrogen lone pairs interact to produce four highest occupied π-type molecular orbitals. The photoelectron spectrum shows only a single broad peak at -1.38 × 10-18 J. This is consistent with the molecular orbital calculations which indicate that there should be three closely spaced transitions in this region from the highest occupied molecular orbitals.
|Number of pages||3|
|Journal||Journal of the Chemical Society, Dalton Transactions|
|State||Published - Dec 1 1984|
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