Butane-1,4-diaminium bis-[3,4,5,6-tetra-chloro-2-(meth-oxy-carbon-yl)benzoate]

Area of Science:

• Solid-state chemistry
• Crystallography
• Molecular structure

Background:

• Understanding the precise arrangement of molecules in the solid state is crucial for predicting and controlling material properties.
• Salts formed from organic cations and anions offer diverse structural possibilities and potential applications.

Purpose of the Study:

• To elucidate the crystal structure of the title salt, C(4)H(14)N(2) (+)·2C(9)H(3)Cl(4)O(4) (-).
• To analyze the spatial orientation of functional groups within the anion relative to the benzene ring.
• To investigate the intermolecular interactions governing crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the salt.
• Analysis of bond lengths, bond angles, and dihedral angles provided detailed molecular geometry.
• Identification and analysis of intermolecular hydrogen bonds (N-H⋯O) were performed.

Main Results:

• The crystal structure reveals the cation, C(4)H(14)N(2)(+), situated on an inversion center.
• The anion exhibits specific dihedral angles between the benzene ring and its methoxy-carbonyl (64.9°) and carboxylate (58.5°) groups.
• Intermolecular N-H⋯O hydrogen bonds link the cation and anion components into extended sheets parallel to the (100) crystallographic plane.

Conclusions:

• The study successfully characterized the crystal structure of the title salt.
• The observed molecular conformations and hydrogen bonding patterns dictate the overall crystal architecture.
• These findings contribute to the fundamental understanding of organic salt structures and intermolecular forces in the solid state.