4-tert-Butyl-pyridinium picrate

Area of Science:

• Crystal Engineering
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Picrate salts are widely studied for their energetic properties and ability to form co-crystals.
• Understanding the non-covalent interactions in ionic compounds is crucial for predicting their solid-state structures and properties.

Purpose of the Study:

• To elucidate the crystal structure of a novel pyridinium picrate compound.
• To investigate the intermolecular interactions, including hydrogen bonding and their role in crystal packing.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the three-dimensional molecular structure.
• Analysis of bond lengths, bond angles, and intermolecular distances to identify hydrogen bonding networks.

Main Results:

• The crystal structure revealed a pyridinium cation and a picrate anion.
• The nitro groups on the picrate anion exhibit significant twisting out of the benzene ring plane, with dihedral angles of 32.8(2)°, 10.5(4)°, and 12.3(4)°.
• Bifurcated N-H⋯(O,O) hydrogen bonds link the pyridinium cations and picrate anions.
• C-H⋯O hydrogen bonds further connect these ionic pairs into a ribbon-like supramolecular structure along the [101] direction.

Conclusions:

• The study provides detailed structural insights into pyridinium picrate co-crystals.
• The observed non-planar geometry of the picrate anion and the specific hydrogen bonding patterns dictate the formation of the extended ribbon-like architecture.