2-Hy-droxy-anilinium 3,5-dinitro-benzoate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Molecular salts are crucial in various chemical applications.
• Understanding the self-assembly of organic molecules is key to designing new materials.
• Chiral crystallization of achiral components presents unique structural challenges.

Purpose of the Study:

• To elucidate the crystal structure of the molecular salt C(6)H(8)NO(+)·C(7)H(3)N(2)O(6) (-).
• To investigate the hydrogen bonding network governing the self-assembly of achiral components.
• To analyze the conformational preferences of the molecular salt.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Crystallographic space group determination (P2(1)).
• Analysis of hydrogen bond types (N-H⋯O, O-H⋯O, C-H⋯O).

Main Results:

• The molecular salt crystallizes in the chiral monoclinic space group P2(1).
• Achiral components self-assemble into two-stranded chains parallel to the [010] direction.
• Specific dihedral angles were determined for the carboxy and nitro groups relative to the benzene ring.

Conclusions:

• The study provides a detailed structural characterization of the novel molecular salt.
• The identified hydrogen bonding patterns dictate the observed supramolecular architecture.
• The conformational analysis offers insights into the molecular packing and stability.