Crystal and molecular structure of 1,4,7-trithiacyclononane

Richard S Glass, George S. Wilson, William N. Setzer

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Abstract

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° ≤ 2 θ ≤ 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 3.45 Å.

Original languageEnglish (US)
Pages (from-to)5068-5069
Number of pages2
JournalJournal of the American Chemical Society
Volume102
Issue number15
StatePublished - 1980

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Molecular Structure
Least-Squares Analysis
Sulfur
Molecular structure
Conformations
Crystal structure
X-Rays
Single crystals
Crystalline materials
X rays
Atoms
Molecules
trithiacyclononane

ASJC Scopus subject areas

  • Chemistry(all)

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Crystal and molecular structure of 1,4,7-trithiacyclononane. / Glass, Richard S; Wilson, George S.; Setzer, William N.

In: Journal of the American Chemical Society, Vol. 102, No. 15, 1980, p. 5068-5069.

Research output: Contribution to journalArticle

Glass, Richard S ; Wilson, George S. ; Setzer, William N. / Crystal and molecular structure of 1,4,7-trithiacyclononane. In: Journal of the American Chemical Society. 1980 ; Vol. 102, No. 15. pp. 5068-5069.
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