Crystal structure of tris-(3-methyl-1H-pyrazol-1-yl)methane

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding molecular interactions and conformations is crucial in chemistry.
• Pyrazole derivatives are important in various chemical applications.
• Detailed structural analysis provides insights into molecular behavior.

Purpose of the Study:

• To elucidate the crystal structure of the title molecule, C13H16N6.
• To analyze intermolecular and intramolecular interactions within the crystal.
• To describe the three-dimensional arrangement of the pyrazole rings.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Intermolecular and intramolecular contacts were analyzed.
• Geometric parameters, including dihedral angles, were calculated.

Main Results:

• The molecule C13H16N6 crystallizes with weak intermolecular interactions.
• A short intramolecular C-H⋯N contact was observed, though not a strong hydrogen bond.
• The three pyrazole rings adopt a propeller-like motif with specific dihedral angles.

Conclusions:

• The crystal structure of C13H16N6 is characterized by minimal intermolecular forces.
• The molecule displays a distinct propeller conformation driven by intramolecular geometry.
• The findings contribute to the understanding of pyrazole derivative structures and packing.