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Published on: January 19, 2016
4-Ethoxy-anilinium hexa-fluoro-phosphate monohydrate
1Ordered Matter Science Research Center, Southeast UniVersity, Nanjing 210096, People's Republic of China.
Summary
This study details the crystal structure of a compound, revealing how hydrogen bonds and C-H⋯π contacts create molecular chains. Fluorine atoms in the hexafluorophosphate anion exhibit disorder, influencing crystal packing.
Area of Science:
- Crystallography
- Supramolecular Chemistry
Background:
- Understanding crystal structures is crucial for predicting material properties.
- Hydrogen bonding and other non-covalent interactions play a significant role in molecular self-assembly.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(8)H(12)NO(+)·PF(6) (-)·H(2)O.
- To identify and characterize the intermolecular interactions governing the crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the three-dimensional arrangement of atoms.
- Analysis of intermolecular contacts, including hydrogen bonds (N-H⋯F, N-H⋯O, O-H⋯F) and C-H⋯π interactions, was performed.
Main Results:
- The crystal structure is characterized by the formation of molecular chains along the c axis, facilitated by extensive hydrogen bonding.
- The hexafluorophosphate anion displays positional disorder of its fluorine atoms, with two distinct site occupancies observed (0.27(3) and 0.73(3)).
- C-H⋯π interactions contribute to the overall stability of the crystal lattice.
Conclusions:
- The crystal packing is dictated by a combination of strong hydrogen bonds and weaker C-H⋯π interactions.
- The observed disorder in the hexafluorophosphate anion may influence the compound's physical properties and reactivity.
