4-Cyano-1-methyl-pyridinium nitrate

Area of Science:

• Crystallography
• Materials Science
• Supramolecular Chemistry

Background:

• Molecular salts are crucial in various chemical applications.
• Understanding crystal structures informs material properties.
• Isomeric compounds can exhibit distinct structural features.

Purpose of the Study:

• To elucidate the crystal structure of the molecular salt C7H7N2(+)·NO3(-).
• To identify the intermolecular interactions governing the crystal packing.
• To compare the structure with its known isomer, 2-cyano-1-methyl-pyridinium nitrate.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of hydrogen bonding networks (C-H⋯O and C-H⋯N) was performed.
• Inter-ionic distances and stacking motifs were quantified.

Main Results:

• The molecular salt C7H7N2(+)·NO3(-) exhibits an interpenetrating sheet structure.
• Cations and anions are nearly coplanar within sheets, bisected by mirror planes.
• Hydrogen bonds and short ion distances (approx. 3.06-3.09 Å) stabilize the layered arrangement.
• The observed structural motif closely resembles that of 2-cyano-1-methyl-pyridinium nitrate.

Conclusions:

• The crystal structure of C7H7N2(+)·NO3(-) is characterized by interpenetrating sheets stabilized by hydrogen bonding and specific ion stacking.
• The similarity in structural motifs between this salt and its isomer highlights potential structure-property relationships.
• This detailed structural analysis provides a foundation for further investigations into the properties and applications of these molecular salts.