3,14-Diselena-4,5,12,13-tetra-aza-tri-cyclo-[9.3.0.0^2,6]tetra-deca-1(11),2(6),4,12-tetra-ene

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Cyclooctenobis-1,2,3-selenadiazoles are a class of heterocyclic compounds with potential applications in materials science.
• Understanding the crystal structure of isomers is crucial for predicting their physical and chemical properties.

Purpose of the Study:

• To determine and report the crystal structure of the third isomer of cyclooctenobis-1,2,3-selenadiazoles (C8H8N4Se2).
• To elucidate the molecular conformation and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the crystal structure.
• The molecular geometry and packing arrangement were analyzed.

Main Results:

• The molecule crystallizes with the asymmetric unit containing half a molecule, located on a twofold rotation axis.
• The eight-membered ring adopts a twist-chair conformation.
• Planar heterocycles are observed within the molecule.
• Intermolecular C-H⋯N hydrogen bonds link the molecules into layers parallel to the (101) crystallographic plane.

Conclusions:

• The determined crystal structure provides fundamental insights into the solid-state arrangement of this cyclooctenobis-1,2,3-selenadiazole isomer.
• The twist-chair conformation and hydrogen bonding network are key features influencing the compound's packing and potential properties.