Tris(2-hydroxy-ethyl)ammonium 1,3-benzo-thia-zole-2-thiol-ate

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Hydrogen bonding plays a critical role in the molecular assembly and stability of crystalline solids.
• Understanding intermolecular forces is essential for predicting and controlling material properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(6)H(16)NO(3) (+)·C(7)H(4)NS(2) (-).
• To identify and characterize the hydrogen bonding interactions present within the crystal lattice.
• To investigate the role of these interactions in stabilizing the crystal structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional arrangement of atoms in the crystal.
• Analysis of the crystal structure involved identifying hydrogen bond donors and acceptors.
• Intermolecular interactions, including hydrogen bonds, were characterized using crystallographic software.

Main Results:

• The crystal structure consists of discrete cations [C(6)H(16)NO(3) (+)] and anions [C(7)H(4)NS(2) (-)].
• Significant hydrogen bonding interactions were observed between the cations and anions, specifically O-H⋯N and O-H⋯S bonds.
• Weaker C-H⋯O hydrogen bonds were identified between adjacent cations, contributing to the overall crystal stability.

Conclusions:

• The crystal structure is stabilized by a network of hydrogen bonds, including both inter-ionic and intra-ionic interactions.
• The identified hydrogen bonding patterns provide insights into the supramolecular chemistry of this compound.
• This study contributes to the understanding of structure-property relationships in organic salts through detailed crystallographic analysis.