5-Bromo-benzene-1,3-dicarbo-nitrile

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the intermolecular forces governing crystal structures is crucial for predicting material properties.
• The specific interactions within organic molecules can dictate their solid-state arrangement and potential applications.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C8H3BrN2.
• To identify and characterize the intermolecular interactions present in the crystal lattice.
• To describe the overall packing arrangement of the molecules in the solid state.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the unit cell and atomic positions.
• Analysis of the crystal structure involved identifying hydrogen bonds (C-H⋯N) and halogen bonding (N⋯Br).
• Van der Waals interactions, specifically offset face-to-face arene interactions, were also investigated.

Main Results:

• The asymmetric unit contains two molecules of C8H3BrN2.
• Undulating molecular sheets are formed, stabilized by bifurcated C-H⋯N hydrogen bonds.
• Significant N⋯Br interactions were observed with distances of 2.991(3) and 3.099(3) Å.
• Offset face-to-face arene interactions with a centroid-centroid distance of 3.768(4) Å mediate inter-layer association.

Conclusions:

• The crystal structure of C8H3BrN2 is characterized by a combination of hydrogen bonding, N⋯Br interactions, and arene interactions.
• These interactions dictate the formation of undulating sheets and the overall three-dimensional packing.
• The findings contribute to the understanding of structure-property relationships in halogenated organic compounds.