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4-Chloro-anilinium thio-cyanate
Siti Fairus M Yusoff1, F Salem Halima, Bohari M Yamin
1School of Chemical Sciences and Food Technology, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia.
This study details the crystal structure of a chloro-substituted anilinium thiocyanate compound. Molecular structure analysis reveals near-planarity, with molecules forming chains via hydrogen bonds in the crystal lattice.
Area of Science:
- Crystallography
- Chemical Physics
- Organic Chemistry
Background:
- Understanding molecular interactions and crystal packing is crucial in materials science and drug design.
- Anilinium salts are widely studied for their diverse physical and chemical properties.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of 4-chloroanilinium thiocyanate.
- To analyze the planarity of the anilinium cation and its substituents.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- Analysis of bond lengths, bond angles, and deviations from planarity was performed.
Main Results:
- The crystal structure of 4-chloroanilinium thiocyanate (C(6)H(7)ClN(+)·NCS(-)) was determined.
- The anilinium cation and its substituents (protonated amine and chloro group) exhibit near-planarity.
- Molecules are organized into chains along the b-axis through N-H⋯N and N-H⋯S hydrogen bonding.
Conclusions:
- The study provides detailed structural insights into 4-chloroanilinium thiocyanate.
- Hydrogen bonding plays a key role in the supramolecular assembly of this compound.
- The observed planarity has implications for understanding electronic properties and potential applications.
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