Structural rationalisation of co-crystals formed between trithiocyanuric acid and molecules containing hydrogen...

Area of Science:

• Crystal Engineering
• Supramolecular Chemistry
• Materials Science

Background:

• Trithiocyanuric acid (TTCA) is a versatile molecule capable of forming hydrogen bonds.
• Organic solvents with hydrogen bonding capabilities can interact with TTCA during crystallization.
• Co-crystal formation offers a route to modify and control material properties.

Purpose of the Study:

• To investigate the co-crystallization of trithiocyanuric acid (TTCA) with various hydrogen-bonding organic solvents.
• To determine the crystal structures of the resulting co-crystals.
• To classify the topological arrangements of TTCA molecules within these co-crystals.

Main Methods:

• Single-crystal X-ray diffraction was employed to elucidate the crystal structures.
• Crystallization experiments were conducted using TTCA and a range of organic solvents.
• Analysis of hydrogen-bonding interactions and molecular arrangements within the co-crystals.

Main Results:

• Co-crystals of TTCA with organic solvents (acetone, 2-butanone, DMF, DMSO, methanol, acetonitrile) were successfully formed.
• Three distinct single-tape and one double-tape topological arrangements of TTCA molecules were identified.
• Hydrogen bonding involving TTCA's N-H groups and solvent molecules was confirmed in all co-crystals.

Conclusions:

• The crystallization of TTCA with hydrogen-bonding solvents leads to diverse co-crystal structures.
• Topological arrangements of TTCA molecules are influenced by solvent incorporation.
• Understanding these co-crystal structures provides a basis for rational design in crystal engineering.