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NMR Spectroscopy of Benzene Derivatives01:37

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Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
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Benzotriazolium picrate.

Bo Zeng1, Ji Li, Guo-Dong Wang

  • 1Yun Nan Chemical Research Institute, Yun Tian Hua Group, Kunming 650028, People's Republic of China.

Acta Crystallographica. Section E, Structure Reports Online
|July 15, 2011
PubMed
Summary
This summary is machine-generated.

The crystal structure reveals that the title compound, C(6)H(6)N(3) (+)·C(6)H(2)N(3)O(7) (-), forms chains linked by hydrogen bonds. These chains are further stabilized by weak interactions and pi-pi stacking.

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Area of Science:

  • Crystallography
  • Supramolecular Chemistry

Background:

  • Understanding the self-assembly of organic salts is crucial for designing new materials.
  • Crystal structure analysis provides insights into intermolecular forces governing material properties.

Purpose of the Study:

  • To determine the crystal structure of the title compound, C(6)H(6)N(3) (+)·C(6)H(2)N(3)O(7) (-).
  • To investigate the intermolecular interactions responsible for the observed crystal packing.

Main Methods:

  • Single-crystal X-ray diffraction was employed to analyze the crystal structure.
  • Analysis of hydrogen bonding (N-H⋯O and C-H⋯O) and π-π stacking interactions.

Main Results:

  • The crystal structure features cations and anions linked into chains along the [010] direction via intermolecular N-H⋯O hydrogen bonds.
  • Weak C-H⋯O hydrogen bonds and π-π stacking interactions (centroid-centroid distance of 3.908 Å) further stabilize these chains.

Conclusions:

  • The crystal packing of the title compound is primarily governed by a combination of strong hydrogen bonding and weaker non-covalent interactions.
  • The identified structural motifs provide a basis for understanding the solid-state properties and potential applications of this organic salt.