5-[4-(1H-Imidazol-1-yl)phen-yl]-1H-tetra-zole

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the molecular arrangement and intermolecular interactions in novel organic compounds is crucial for predicting their properties.
• Nitrogen-rich heterocyclic compounds are of interest due to their potential applications in energetic materials and pharmaceuticals.

Purpose of the Study:

• To elucidate the crystal structure of the compound C(10)H(8)N(6).
• To analyze the spatial arrangement of the tetra-zole, imidazole, and benzene rings within the crystal lattice.
• To identify and characterize the intermolecular interactions responsible for crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the compound.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into the molecular geometry.
• Hydrogen bond analysis was performed to understand the intermolecular forces driving crystal assembly.

Main Results:

• The crystal structure of C(10)H(8)N(6) was successfully determined.
• The tetra-zole and benzene rings were found to be nearly coplanar (dihedral angle of 9.90°).
• The imidazole ring exhibited a significant rotation of 37.18° relative to the benzene plane.
• Molecules were observed to form zigzag chains through tetra-zole-imidazole N-H⋯N hydrogen bonds along the [010] direction.

Conclusions:

• The determined crystal structure provides a fundamental understanding of the solid-state behavior of C(10)H(8)N(6).
• The specific orientation of the heterocyclic rings and the observed hydrogen bonding pattern are key features influencing the compound's packing and potential properties.
• This structural information serves as a basis for further investigations into the compound's reactivity and applications.