4-Cyano-1-methyl-pyridinium iodide

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the intermolecular interactions in crystalline organic salts is crucial for predicting their solid-state properties.
• Pyridinium compounds are widely studied due to their diverse applications in materials science and pharmaceuticals.
• Hydrogen bonding plays a significant role in directing crystal packing and influencing material characteristics.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(7)H(7)N(2) (+)·I(-).
• To investigate the nature and role of intermolecular interactions, specifically hydrogen bonds, in organizing the crystal lattice.
• To describe the assembly of cations and anions into a three-dimensional network.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic arrangement and bond distances.
• Analysis of the crystal structure focused on identifying and characterizing hydrogen bonding motifs (C-H⋯N and C-H⋯I).
• Intermolecular interactions were visualized and analyzed to understand the packing of the molecules in the solid state.

Main Results:

• The crystal structure consists of pyridinium cations (C(7)H(7)N(2) +) and iodide anions (I-).
• Cations form inversion-related dimers stabilized by weak pairwise C-H⋯N hydrogen bonds.
• These dimers are arranged into layers parallel to the (10-1) plane via additional C-H⋯N interactions.
• The three-dimensional structure is achieved through C-H⋯I interactions involving the remaining hydrogen atoms and iodide anions.

Conclusions:

• The crystal packing of the title compound is governed by a combination of C-H⋯N and C-H⋯I hydrogen bonding.
• The observed hydrogen bonding patterns lead to the formation of dimers, layers, and a final three-dimensional supramolecular architecture.
• This study provides detailed insights into the supramolecular assembly of pyridinium iodide salts, contributing to the understanding of crystal engineering principles.