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Synthesis of Triazole and Tetrazole-Functionalized Zr-Based Metal-Organic Frameworks Through Post-Synthetic Ligand Exchange

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3,3'-Dichloro-biphenyl-4,4'-diaminium sulfate.

Hui-Fen Qian, Wei Huang

Acta Crystallographica. Section E, Structure Reports Online

|November 18, 2011

Summary

The crystal structure of a novel organic compound reveals non-planar rings with a dihedral angle of 48.7 degrees. Intermolecular hydrogen bonds form between ammonium and sulfate groups in the solid state.

Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Understanding the three-dimensional arrangement of atoms in organic compounds is crucial for predicting their properties.
Crystal engineering utilizes intermolecular interactions to design materials with specific characteristics.

Purpose of the Study:

To elucidate the crystal structure and intermolecular interactions of the title compound, C(12)H(12)Cl(2)N(2) (2+)·SO(4) (2-).
To investigate the spatial arrangement of the organic cation and its influence on crystal packing.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
Analysis of bond lengths, bond angles, and dihedral angles provided insights into the geometry.
Intermolecular interactions, specifically hydrogen bonding, were identified and analyzed.

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Main Results:

The crystal structure was solved, revealing the arrangement of the organic dication and sulfate anion.
A significant dihedral angle of 48.7 (2)° between the two rings of the organic cation indicates a non-planar conformation.
Multiple N-H⋯O hydrogen bonds were observed, connecting the ammonium groups of the cation to the sulfate anions, forming an extended network.

Conclusions:

The title compound exhibits a non-planar conformation due to the dihedral angle between its aromatic rings.
Hydrogen bonding plays a key role in stabilizing the crystal lattice, linking the organic cations and inorganic anions.
The structural findings provide a basis for understanding the physical and chemical properties of this compound.