3-Chloro-4-fluoro-anilinium picrate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Dihalogenated aniline derivatives are important in organic synthesis.
• Picrate salts are often used for characterizing organic amines.
• Understanding the molecular and crystal structure provides insights into chemical properties.

Purpose of the Study:

• To characterize the crystal structure of a specific dihalogenated aniline derivative picrate salt.
• To analyze the intra-cyclic bond angles in both the cation and anion.
• To investigate the intermolecular interactions and crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and intermolecular contacts.
• Crystallographic data was used to describe the arrangement of ions in the unit cell.

Main Results:

• The intra-cyclic C-C-C angles in the picrate anion exhibit a broad range (111.95–125.38°).
• The intra-cyclic C-C-C angles in the aromatic cation show a narrower range (118.25–122.33°).
• The crystal structure features classical N-H⋯O hydrogen bonds and C-H⋯O contacts, forming layers parallel to the (001) plane.

Conclusions:

• The study provides a detailed structural analysis of the dihalogenated aniline derivative picrate salt.
• The observed differences in bond angle ranges suggest variations in electronic distribution or steric effects between the cation and anion.
• The hydrogen bonding network dictates the layered crystal architecture, influencing solid-state properties.