A hydrogen-bonded adduct containing seven-component supramolecular aggregates

Area of Science:

• Crystal Chemistry
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the self-assembly of complex organic molecules is crucial in supramolecular chemistry.
• Crystal engineering relies on precise control of intermolecular interactions to design novel materials.
• Hexaazatricycloalkanes represent a class of macrocyclic compounds with potential applications in host-guest chemistry.

Purpose of the Study:

• To characterize the crystal structure of a novel salt formed by a hexaazatricycloalkane derivative.
• To investigate the intermolecular interactions, specifically hydrogen bonding, that govern the self-assembly of this salt.
• To analyze the crystallographic features, including inversion centers and positional disorder, of the compound.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the title compound.
• Detailed crystallographic analysis was performed to identify the cation, anion, and solvent molecules.
• Hydrogen bonding networks and their geometric parameters were analyzed.

Main Results:

• The title compound is a salt: 3,6,9,16,19,22-hexaazatricyclo[22.2.2.2(11,14)]triaconta-1(26),11(29),12,14(30),24,27-hexaene-3,5-dinitrobenzoic acid-methanol (1/4/2).
• The cation exhibits a center of inversion, and one anion shows positional disorder.
• Four types of N-H...O hydrogen bonds and one O-H...O hydrogen bond link the components into centrosymmetric seven-component aggregates.

Conclusions:

• The crystal structure provides insights into the packing and self-assembly behavior of this complex organic salt.
• The identified hydrogen bonding patterns are key to the formation of the observed supramolecular architecture.
• The study contributes to the understanding of structure-property relationships in macrocyclic compounds and their salts.