Bis(tri-ethyl-ammonium) chloranilate

Area of Science:

• Crystal structure analysis
• Supramolecular chemistry
• Hydrogen bonding interactions

Background:

• Understanding the packing and interactions of organic salts is crucial in materials science.
• Chloranilate anions and tri-ethyl-ammonium cations are common components in crystalline materials.
• Detailed structural analysis provides insights into intermolecular forces governing crystal formation.

Purpose of the Study:

• To elucidate the crystal structure of bis-(tri-ethyl-ammonium) 2,5-di-chloro-3,6-dioxo-cyclo-hexa-1,4-diene-1,4-diolate.
• To characterize the hydrogen bonding network and supramolecular assembly.
• To understand the role of cations and anions in forming the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of intermolecular interactions, including hydrogen bonds (N-H⋯(O,O) and C-H⋯O), was performed.
• Identification of the crystallographic symmetry elements and packing motifs.

Main Results:

• The chloranilate anion is located at an inversion center within the crystal lattice.
• Bis-(tri-ethyl-ammonium) cations form a centrosymmetric 2:1 aggregate with the chloranilate anion.
• Bifurcated N-H⋯(O,O) and weak C-H⋯O hydrogen bonds mediate the cation-anion interactions.
• These 2:1 aggregates are further connected by C-H⋯O hydrogen bonds, forming a zigzag chain along the [01-1] direction.

Conclusions:

• The crystal structure is characterized by a well-defined supramolecular assembly driven by hydrogen bonding.
• The specific arrangement of cations and anions leads to the formation of extended zigzag chains.
• This study provides a detailed molecular-level understanding of the crystal packing in bis-(tri-ethyl-ammonium) chloranilate.