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Updated: May 10, 2026

Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
1,3-Bis[(3-chloro-pyrazin-2-yl)-oxy]benzene
Thothadri Srinivasan1, Venkatesan Kalpana, Perumal Rajakumar
1Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025, India.
This study details the crystal structure of a novel organic compound, C14H8Cl2N4O2. Analysis reveals a unique molecular geometry with a significant dihedral angle between its benzene and pyrazine rings.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and applications.
- The specific arrangement of atoms and functional groups dictates molecular behavior and interactions.
- Crystalline structure analysis provides fundamental insights into molecular architecture.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C14H8Cl2N4O2.
- To characterize the spatial arrangement and bonding of atoms within the molecule.
- To provide foundational data for potential applications in materials science or medicinal chemistry.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular structure.
- The asymmetric unit was analyzed, and the complete molecule was generated using crystallographic symmetry operations.
- Geometric parameters, including bond lengths, angles, and dihedral angles, were precisely measured.
Main Results:
- The asymmetric unit contains one half-molecule, with the full molecule generated by a twofold rotation axis.
- The chlorine atom exhibits a significant deviation from the pyrazine ring plane (0.0215(4) Å).
- A substantial dihedral angle of 72.82(7)° was observed between the central benzene ring and the pyrazine ring.
Conclusions:
- The crystal structure of C14H8Cl2N4O2 has been successfully determined.
- The molecule possesses a non-planar conformation with specific spatial relationships between its aromatic rings.
- These structural findings provide essential data for further research and development involving this compound.
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