4-Cyano-pyridinium hydrogen sulfate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding the crystal packing and intermolecular interactions of organic salts is crucial for predicting their physical properties.
• Pyridinium salts are common motifs in medicinal chemistry and materials science.

Purpose of the Study:

• To determine the crystal structure of pyridinium hydrogen sulfate.
• To investigate the intermolecular interactions governing the self-assembly of the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to analyze the crystal structure.
• Analysis of hydrogen bonding and π-π stacking interactions was performed.

Main Results:

• The pyridinium cation was found to be essentially planar, with a root-mean-square deviation of 0.005 Å for non-hydrogen atoms.
• The crystal structure is stabilized by a two-dimensional network formed through N-H⋯O and O-H⋯O hydrogen bonds.
• Weak C-H⋯O, C-H⋯N interactions, and π-π stacking between pyridine rings (centroid-centroid distance = 3.785 Å) further contribute to structural stability.

Conclusions:

• Pyridinium hydrogen sulfate forms a stable 2D network structure in the solid state.
• Hydrogen bonding and π-π stacking are key interactions driving the self-assembly of this salt.
• The planar nature of the cation and the observed intermolecular interactions provide insights into the design of related crystalline materials.