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Updated: May 22, 2026
08:51
Scale-up Chemical Synthesis of Thermally-activated Delayed Fluorescence Emitters Based on the Dibenzothiophene-S,S-Dioxide Core
Published on: October 24, 2017
Benzyl 2-methyl-3-[(E)-(thio-phen-2-yl)methyl-idene]dithio-carbazate
Summary
This study details the molecular structure of a novel organic compound, C(14)H(14)N(2)S(3). The research reveals specific atomic arrangements and intermolecular interactions, including C-H⋯π and S⋯S interactions, influencing its crystal packing.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties.
- Intermolecular forces, such as hydrogen bonds and van der Waals forces, dictate crystal packing and material characteristics.
- Sulfur-containing organic compounds often exhibit unique electronic and structural properties.
Purpose of the Study:
- To elucidate the precise molecular and crystal structure of the compound C(14)H(14)N(2)S(3).
- To investigate the nature and role of intermolecular interactions in the self-assembly of this molecule in the solid state.
- To provide a detailed structural analysis for potential applications in materials science.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the atomic coordinates and bond parameters.
- Analysis of dihedral angles to describe the molecule's conformation.
- Identification and quantification of intermolecular interactions (C-H⋯π and S⋯S) within the crystal lattice.
Main Results:
- The molecular structure of C(14)H(14)N(2)S(3) was determined, showing specific syn configurations of the thione S atom and methyl group.
- Significant molecular twisting was observed, with dihedral angles of 21.57° and 77.54° between the central residue and the pendant rings.
- A three-dimensional crystal architecture was formed through C-H⋯π interactions and S⋯S contacts (3.3406 Å) between 2-thienyl rings.
Conclusions:
- The study provides a comprehensive structural characterization of C(14)H(14)N(2)S(3).
- The identified intermolecular interactions are key to the observed crystal packing and three-dimensional network.
- This detailed structural insight can inform future research on related sulfur-containing organic materials.
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