(1H-Benzimidazol-2-yl)methanaminium perchlorate-18-crown-6-water (1/1/1)

Area of Science:

• Crystal Engineering
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding the self-assembly of organic and inorganic components is crucial for designing novel materials.
• Crown ethers, such as 18-crown-6, are known for their ability to selectively bind cations, influencing crystal structures.
• Benzimidazolium salts are versatile building blocks in supramolecular chemistry.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(8)H(10)N(3)(+)·ClO(4)(-)·C(12)H(24)O(6)·H(2)O.
• To investigate the intermolecular interactions, including hydrogen bonding, that govern the crystal packing.
• To characterize the structural features and potential disorder within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of hydrogen bonding networks (N-H⋯O, O-H⋯O, O-H⋯N, O-H⋯Cl) was performed.
• Identification and quantification of disordered atomic sites within the crystal structure.

Main Results:

• The crystal structure comprises (1H-benzimidazol-2-yl)methanaminium cations, perchlorate anions, 18-crown-6 molecules, and water molecules.
• Hydrogen bonds between cations and 18-crown-6, as well as between anions, water, and crown ether molecules, were identified.
• Disorder was observed in one carbon atom of the 18-crown-6 molecule and one oxygen atom of the perchlorate anion, with specific occupancy factors.

Conclusions:

• The crystal structure is stabilized by a combination of N-H⋯O, O-H⋯O, O-H⋯N, and O-H⋯Cl hydrogen bonds.
• The presence of 18-crown-6 and water molecules significantly influences the overall crystal packing and stabilization.
• The observed disorder provides insights into the dynamic nature of the crystal lattice and potential for structural variations.