5-(4-Chloro-benz-yl)-1H-tetra-zole

Area of Science:

• Crystal chemistry
• Organic chemistry
• Supramolecular chemistry

Background:

• Understanding the solid-state behavior of heterocyclic compounds is crucial for materials science.
• Phenyl-tetrazole derivatives are of interest due to their diverse applications.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of a specific chloro-substituted phenyl-tetrazole compound.
• To investigate the self-assembly behavior driven by hydrogen bonding and pi-pi interactions.

Main Methods:

• Single-crystal X-ray diffraction analysis was performed.
• The crystal packing and intermolecular interactions were analyzed.

Main Results:

• The crystal structure of C(8)H(7)ClN(4) was determined.
• A dihedral angle of 67.52° was observed between the phenyl and tetrazole rings.
• Molecules self-assemble into chains via N-H⋯N hydrogen bonds.
• Adjacent tetrazole rings engage in π-π interactions (3.526 Å), forming ribbon structures.

Conclusions:

• The compound exhibits a unique ribbon-like supramolecular architecture.
• Hydrogen bonding and π-π stacking are key driving forces in the crystal packing.
• The findings contribute to the understanding of structure-property relationships in phenyl-tetrazole systems.