Bis(2,4,6-trimethyl-anilinium) sulfate monohydrate

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the crystal structure of ionic compounds is crucial for predicting their physical and chemical properties.
• Hydrogen bonding and other intermolecular forces play a significant role in stabilizing crystal lattices.
• The specific compound, 2C(9)H(14)N(+)·SO(4) (2-)·H(2)O, is a salt hydrate with potential applications in various chemical processes.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title compound, 2C(9)H(14)N(+)·SO(4) (2-)·H(2)O.
• To identify and characterize the types of intermolecular interactions present in the crystal lattice.
• To provide insights into the supramolecular assembly driven by hydrogen bonding and other weak interactions.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional arrangement of atoms.
• The crystal structure was solved and refined using standard crystallographic software.
• Analysis of interatomic distances and angles was performed to identify hydrogen bonds and other interactions.

Main Results:

• The crystal structure reveals the presence of 2C(9)H(14)N(+) cations, sulfate (SO(4) (2-)) anions, and water (H(2)O) molecules.
• Extensive inter-molecular hydrogen bonds of the N-H⋯O and O-H⋯O types were observed, linking the components into a cohesive network.
• Additional inter-actions, specifically N-H⋯S and O-H⋯S, were also identified, contributing to the overall crystal stability.

Conclusions:

• The crystal structure of 2C(9)H(14)N(+)·SO(4) (2-)·H(2)O is stabilized by a combination of strong hydrogen bonds and weaker N-H⋯S/O-H⋯S interactions.
• These intermolecular forces dictate the packing arrangement and supramolecular architecture of the compound.
• The findings contribute to the understanding of structure-property relationships in organic-inorganic hybrid materials.