2,5-Bis(1,3-dithiol-2-yl-idene)-1,3-dithiol-ane-4-thione

Area of Science:

• Crystallography
• Materials Science
• Organic Chemistry

Background:

• Understanding molecular structure and intermolecular interactions is crucial for predicting material properties.
• Sulfur-rich organic compounds often exhibit unique electronic and structural characteristics.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(9)H(4)S(7).
• To analyze the molecular arrangement, planarity, and intermolecular contacts within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of atomic positions and distances to assess molecular planarity and disorder.
• Identification and quantification of intermolecular sulfur-sulfur (S⋯S) and sulfur-hydrogen (S⋯H) contacts.

Main Results:

• The asymmetric unit contains two independent molecules of C(9)H(4)S(7).
• One molecule exhibits disorder in its central five-membered ring, with a major (0.924:0.076) component.
• The molecular skeletons are nearly planar, with average atomic deviations from the mean plane ranging from 0.088 to 0.128 Å.
• Molecules form segregated columns along the b-axis, interacting through short S⋯S and S⋯H contacts.

Conclusions:

• The crystal structure of C(9)H(4)S(7) is characterized by molecular stacking and significant intermolecular S⋯S and S⋯H interactions.
• The observed planarity and disorder provide insights into the conformational flexibility and packing behavior of this sulfur-rich compound.
• These findings contribute to the understanding of structure-property relationships in organic sulfur materials.