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Updated: Jun 1, 2026
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Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
Published on: April 9, 2018
5,6-Diamino-1,3-benzodithiole-2-thione
1School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, People's Republic of China.
Summary
This study details the crystal structure of a C(7)H(6)N(2)S(3) compound. Molecular analysis reveals an almost planar structure with significant intermolecular hydrogen bonding, forming a 3D network.
Area of Science:
- Crystallography
- Chemical Physics
- Materials Science
Background:
- Understanding molecular structure and intermolecular interactions is crucial for predicting material properties.
- The 1,3-dithiole-2-thione scaffold is of interest in various chemical applications.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title compound, C(7)H(6)N(2)S(3).
- To analyze the molecular planarity and crystal packing through hydrogen bonding and S⋯S interactions.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of dihedral angles, hydrogen bond distances, and S⋯S contacts was performed.
Main Results:
- The molecule exhibits near-planarity, with a small dihedral angle of 2.21° between the benzene and 1,3-dithiole-2-thione rings.
- Intermolecular N-H⋯S and N-H⋯N hydrogen bonds facilitate the formation of a three-dimensional crystal network.
- Weak intermolecular S⋯S interactions (3.5681 Å) were observed in the crystal packing.
Conclusions:
- The crystal structure is dominated by a robust 3D network formed by hydrogen bonding.
- The observed S⋯S interactions may play a role in the overall crystal stability and electronic properties.
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