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Updated: May 26, 2026

Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
N,N'-[1,3-Phenylenebis(methyl-ene)]dibenzene-sulfonamide
This study details the crystal structure of a C(20)H(20)N(2)O(4)S(2) compound, revealing its molecular geometry and intermolecular interactions. The findings highlight specific dihedral and torsion angles, along with hydrogen bonding and π-π stacking in the crystal lattice.
Area of Science:
- Crystallography and Molecular Structure
- Solid-State Chemistry
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Crystal packing forces, including hydrogen bonding and π-π stacking, significantly influence the macroscopic behavior of solid compounds.
Purpose of the Study:
- To elucidate the complete molecular structure of the title compound, C(20)H(20)N(2)O(4)S(2).
- To characterize the dihedral and torsion angles defining the molecule's conformation.
- To identify and describe intermolecular interactions present in the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the atomic coordinates and unit cell parameters.
- Symmetry operations were used to reconstruct the complete molecule from crystallographic data.
- Analysis of bond lengths, bond angles, dihedral angles, and intermolecular contacts (hydrogen bonds, π-π stacking).
Main Results:
- The molecule of C(20)H(20)N(2)O(4)S(2) possesses crystallographic twofold symmetry.
- Key dihedral angles were measured: 68.42° (benzene-pendant ring) and 45.11° (between pendant rings).
- Torsion angles of -73.22° (C-S-N-C) and -150.45° (S-N-C-C) were determined.
- Intermolecular N-H⋯O hydrogen bonds form corrugated (001) sheets, complemented by aromatic π-π stacking and C-H⋯O interactions.
Conclusions:
- The crystal structure of C(20)H(20)N(2)O(4)S(2) is fully characterized, providing precise geometric parameters.
- The observed intermolecular interactions dictate the packing arrangement and stability of the crystal.
- This structural information serves as a foundation for further studies on the compound's physical and chemical properties.
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