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Updated: May 12, 2025
06:35
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
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Synthesis, crystal structure and Hirshfeld surface analysis of
Saadet N Guseynova1, Aida I Samigullina2, Cemile Baydere Demir3
1Kosygin State University of Russia, 117997 Moscow, Russian Federation.
Summary
This study details the crystal structure of a dichloro-fluoro-organic molecule (C13H17Cl2FO3). It reveals weak hydrogen bonding forming polymeric chains and identifies key intermolecular interactions through Hirshfeld surface analysis.
Area of Science:
- Crystallography
- Solid-state chemistry
- Molecular structure analysis
Background:
- Understanding the solid-state behavior of organic molecules is crucial for materials science and drug development.
- The specific arrangement of atoms and intermolecular forces dictate a compound's physical properties and potential applications.
- Dichloro-fluoro-organic compounds represent a class of molecules with diverse chemical properties.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title molecule C13H17Cl2FO3.
- To characterize the conformation and hydrogen bonding network within the crystal lattice.
- To analyze the contributions of different atomic interactions to the overall crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- The crystal system and space group were identified as orthorhombic (P212121).
- Hirshfeld surface analysis was used to quantify intermolecular interactions.
Main Results:
- The molecule crystallizes in the orthorhombic space group P212121 with an anti conformation.
- Weak O-H⋯O hydrogen bonds form polymeric chains along the b axis.
- Hirshfeld surface analysis highlighted H⋯H (47.0%), Cl⋯H (19.5%), C⋯H (12.1%), and F⋯H (10.7%) as dominant interactions.
Conclusions:
- The crystal structure of C13H17Cl2FO3 is characterized by specific intermolecular hydrogen bonding and van der Waals forces.
- The anti conformation and polymeric chain formation are key features of its solid-state arrangement.
- Hirshfeld surface analysis provides quantitative insights into the nature and strength of interactions governing crystal packing.
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