The crystal and molecular structure of 1,4,7-trithiacyclononane has been determined from a single-crystal X-ray study. The compound crystallizes in the rhombohedral space group R3c with six molecules per unit cell of dimensions (hexagonal axes) a = b = 12.584 (3), c = 9.209 (2) Å. The observed and calculated densities are 1.41 (1) and 1.42 g cm-3, respectively. Full-matrix least-squares refinement using 252 unique reflections having 4° ≤ 2θ ≤ 50° and I ≥ 3σ (I) converged at R = 0.0217 and Rw = 0.0285. The compound exists, in the crystalline state, in the C3 conformation with the sulfur atoms endodentate. The transannular S-S distance is 3.45Å.
ASJC Scopus subject areas
- Colloid and Surface Chemistry