Nicotinamide-2,2,2-trifluoro-ethanol (2/1).

Area of Science:

• Crystal Engineering
• Supramolecular Chemistry
• Materials Science

Background:

• Nicotinamide (NA) is a vital biomolecule with diverse applications.
• Understanding crystal packing and intermolecular interactions is crucial for materials design.
• Trifluoroethanol is a common solvent and building block in crystal engineering.

Purpose of the Study:

• To elucidate the crystal structure of the nicotinamide-trifluoroethanol co-crystal.
• To investigate the hydrogen bonding and other intermolecular interactions governing the crystal packing.
• To characterize the self-assembly behavior of nicotinamide in the presence of trifluoroethanol.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of intermolecular contacts, including hydrogen bonds (N-H⋯O, O-H⋯N, C-H⋯N, C-H⋯O, C-H⋯F) and van der Waals forces.
• Identification of disordered solvent molecules within the crystal lattice.

Main Results:

• Nicotinamide molecules form centrosymmetric hydrogen-bonded dimers (R2(2)(8)) through N-H⋯O interactions.
• The asymmetric unit contains two nicotinamide molecules and one trifluoroethanol molecule, with the latter exhibiting positional disorder.
• The crystal structure exhibits alternating layers of nicotinamide dimers and disordered trifluoroethanol molecules along the c-axis.

Conclusions:

• The study reveals a well-defined supramolecular architecture driven by specific hydrogen bonding.
• The observed crystal packing highlights the role of trifluoroethanol in modulating nicotinamide self-assembly.
• The findings contribute to the understanding of co-crystal formation and the design of functional organic materials.