Crystal and Molecular Structure of 1,4,7-Trithiacyclononane

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

doi:10.1021/ja00535a041

Crystal and Molecular Structure of 1,4,7-Trithiacyclononane

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

Chemistry and Biochemistry

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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° ≤ 2θ ≤ 50° and I ≥ 3σ (I) converged at R = 0.0217 and R_w = 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.

Original language	English (US)
Pages (from-to)	5068-5069
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	102
Issue number	15
DOIs	https://doi.org/10.1021/ja00535a041
State	Published - Jul 1980

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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title = "Crystal and Molecular Structure of 1,4,7-Trithiacyclononane",

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) {\AA}. 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 3.45{\AA}.",

author = "Glass, {Richard S.} and Wilson, {George S.} and Setzer, {William N.}",

year = "1980",

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publisher = "American Chemical Society",

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TY - JOUR

T1 - Crystal and Molecular Structure of 1,4,7-Trithiacyclononane

AU - Glass, Richard S.

AU - Wilson, George S.

AU - Setzer, William N.

PY - 1980/7

Y1 - 1980/7

N2 - 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.

AB - 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.

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Crystal and Molecular Structure of 1,4,7-Trithiacyclononane

Abstract

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