5-[4-(1H-Imidazol-1-yl)phen-yl]-2H-tetra-zole dihydrate

Area of Science:

• Crystallography
• Materials Science
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in crystalline solids is fundamental to predicting and controlling material properties.
• Nitrogen-rich heterocyclic compounds are of significant interest due to their potential applications in energetic materials and pharmaceuticals.
• Detailed structural analysis provides insights into intermolecular forces that govern crystal packing and stability.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(10)H(8)N(6)·2H(2)O.
• To investigate the molecular geometry, including dihedral angles between aromatic and heterocyclic rings.
• To characterize the intermolecular interactions, such as hydrogen bonding and π-π stacking, present in the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the precise atomic coordinates and unit cell parameters.
• Analysis of bond lengths, bond angles, and dihedral angles provided information on the molecular conformation.
• Intermolecular interactions were identified and quantified through analysis of hydrogen bond distances/angles and π-π stacking distances.

Main Results:

• The crystal structure of C(10)H(8)N(6)·2H(2)O was successfully determined, revealing a non-planar arrangement of the central aromatic and terminal heterocyclic rings.
• Significant dihedral angles (23.59(15)° and 16.99(16)°) were observed between the central ring and the imidazole/tetrazole rings, respectively.
• Weak intermolecular interactions, including O-H⋯N, O-H⋯O, and N-H⋯N hydrogen bonds, along with π-π stacking (3.73(4) Å and 3.66(3) Å), were identified, contributing to the crystal packing.

Conclusions:

• The determined crystal structure provides a fundamental understanding of the molecular arrangement and intermolecular forces in C(10)H(8)N(6)·2H(2)O.
• The observed non-planar geometry and the presence of various intermolecular interactions are key factors influencing the compound's solid-state properties.
• This structural data serves as a basis for further investigations into the potential applications of this nitrogen-rich compound.