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Updated: Jun 1, 2026
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Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
1-Bromo-2,3,6-trichloro-4,5-dimethoxy-benzene.
Summary
This study details the crystal structure of a halogenated organic compound, C(8)H(6)BrCl(3)O(2). The research reveals specific arrangements of halogen atoms and methoxy groups, including disorder in halogen sites.
Area of Science:
- Crystallography
- Organic Chemistry
- Solid-State Chemistry
Background:
- Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Halogenated organic compounds exhibit diverse applications, necessitating detailed structural characterization.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(8)H(6)BrCl(3)O(2).
- To analyze the spatial arrangement of halogen atoms and methoxy groups within the crystal lattice.
- To investigate the nature and extent of structural disorder in the compound.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Refinement of crystallographic data was performed to obtain precise atomic coordinates and occupancies.
- Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
Main Results:
- The halogen atoms are positioned within the plane of the benzene ring.
- Two methoxy groups are significantly twisted out of the benzene ring plane, oriented in opposite directions.
- The crystal structure exhibits disorder due to a twofold rotation, superimposing chlorine and bromine atoms at two halogen sites with refined occupancies of 0.517(2) and 0.483(2).
Conclusions:
- The study provides a detailed structural description of C(8)H(6)BrCl(3)O(2), highlighting the non-planar arrangement of substituents.
- The observed disorder offers insights into the packing and symmetry of the molecule in the solid state.
- This structural information is foundational for further investigations into the chemical and physical properties of this halogenated compound.
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