Dinicotinamidium squarate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Nicotinamide is a vital biomolecule.
• Squaric acid is a unique organic acid with interesting properties.
• Understanding the interactions between organic molecules is crucial for materials science.

Purpose of the Study:

• To determine the crystal structure of the dinicotinamidium squarate salt.
• To elucidate the hydrogen bonding network within the crystal lattice.
• To investigate the influence of salt formation on the nicotinamide structure.

Main Methods:

• Single-crystal X-ray diffraction was employed for crystal structure determination.
• Analysis of bond distances and angles to characterize hydrogen bonding interactions.
• Examination of crystal packing to understand intermolecular forces.

Main Results:

• The crystal structure of dinicotinamidium squarate salt (2C(6)H(7)N(2)O(+).C(4)O(4)(2-)) was successfully determined.
• Salt formation involves proton transfer from squaric acid to the nicotinamide base.
• Three distinct hydrogen bonding interactions were identified, including N-H···O and O-H···O types.
• The squarate dianion was found to reside on an inversion center.
• The nicotinamide cation was located in a general position.
• The identified hydrogen bonds are responsible for the observed planarity of the nicotinamide moiety.

Conclusions:

• The study provides a detailed structural analysis of the dinicotinamidium squarate salt.
• The hydrogen bonding network plays a critical role in stabilizing the crystal structure.
• The findings contribute to the understanding of supramolecular assembly in organic salts.