Abstract
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
R
3
c
, 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.