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Updated: Jun 1, 2026
19:58
Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
2-Nitro-N-(4-pyridinio)benzene-sulfonamidate monohydrate
Summary
This study details the zwitterionic crystal structure of a novel compound, C(11)H(9)N(3)O(4)S·H(2)O. The structure is stabilized by extensive hydrogen bonding interactions.
Area of Science:
- Crystallography
- Chemical Physics
- Materials Science
Background:
- Zwitterionic compounds exhibit unique chemical properties due to the presence of both acidic and basic centers.
- Understanding crystal structures is crucial for predicting material properties and designing new compounds.
- Hydrogen bonding plays a significant role in stabilizing crystal lattices and influencing molecular interactions.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(11)H(9)N(3)O(4)S·H(2)O.
- To analyze the molecular geometry, including dihedral angles between ring systems and functional groups.
- To identify and characterize the hydrogen bonding network within the crystal structure.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- Analysis of crystallographic data included bond length, bond angle, and dihedral angle calculations.
- Identification of intermolecular interactions, specifically hydrogen bonds, was performed.
Main Results:
- The title compound crystallizes with two independent molecules and two water molecules in the asymmetric unit.
- Dihedral angles between the benzene and pyridinium rings were found to be approximately 109.7° and 110.7°.
- Dihedral angles between the nitro group and the benzene ring were determined to be around 116.1° and 116.7°.
- The crystal structure is stabilized by a network of N-H⋯O, O-H⋯N, and O-H⋯O hydrogen bonds.
Conclusions:
- The compound C(11)H(9)N(3)O(4)S·H(2)O exhibits a zwitterionic structure in the solid state.
- The determined molecular geometry provides insights into the electronic distribution and potential reactivity of the compound.
- The identified hydrogen bonding network is key to the stability and packing of the crystal structure.
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