4-Bromo-anilinium hexa-fluoro-phosphate monohydrate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding the intricate details of crystal structures is fundamental to materials science and chemistry.
• Hydrogen bonding plays a crucial role in stabilizing molecular arrangements and influencing material properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(6)H(7)BrN(+)·PF(6) (-)·H(2)O.
• To identify and characterize the hydrogen bonding interactions present in the crystal lattice.
• To investigate the structural behavior of the hexafluorophosphate anion.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional arrangement of atoms.
• Analysis of interatomic distances and angles was performed to identify hydrogen bonding networks.
• Disorder in the anion was modeled and refined using crystallographic software.

Main Results:

• The crystal structure is stabilized by a network of N-H⋯F, N-H⋯O, and O-H⋯F hydrogen bonds.
• These hydrogen bonds form chains that extend parallel to the c-axis of the unit cell.
• Significant disorder was observed in the hexafluorophosphate anion, with four fluorine atoms occupying two positions of equal occupancy.

Conclusions:

• The specific hydrogen bonding interactions dictate the observed chain-like architecture in the crystal structure.
• The disorder in the hexafluorophosphate anion suggests conformational flexibility or dynamic processes within the crystal.
• This structural characterization provides valuable insights into the solid-state behavior of this class of compounds.