4-(Pyrrol-1-yl)-1,2,4-triazole

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the molecular arrangement and intermolecular forces is crucial for predicting material properties.
• Nitrogen-rich compounds often exhibit unique electronic and structural characteristics.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(6)H(6)N(4).
• To analyze the molecular geometry and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, angles, and non-covalent interactions (hydrogen bonding, pi-pi stacking) was performed.

Main Results:

• The asymmetric unit contains one and a half molecules of C(6)H(6)N(4), with a crystallographic C(2) axis.
• Each molecule features two planar five-membered rings (triazole and pyrrole) joined by an N-N bond, oriented nearly perpendicular to each other.
• Intermolecular interactions include C-H...N hydrogen bonds and offset face-to-face pi-pi stacking.

Conclusions:

• The crystal structure of C(6)H(6)N(4) is characterized by a unique arrangement of planar rings.
• Hydrogen bonding and pi-pi interactions play significant roles in stabilizing the crystal structure.
• This detailed structural information provides a foundation for further studies on the compound's properties and potential applications.