2-Bromo-5-iodo-1,3-dimethyl-benzene
Rui Liu1, Wen-Yuan Wu, Yu-Hao Li
1Department of Applied Chemistry, College of Science, Nanjing University of Technology, Nanjing 210009, People's Republic of China.
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
The crystal structure of C(8)H(6)BrI reveals disordered methyl hydrogen atoms and a crystallographic mirror plane. Weak intramolecular hydrogen bonds form non-planar five-membered rings, offering insights into molecular geometry.
Area of Science:
- Crystallography
- Molecular structure analysis
- Organic chemistry
Background:
- Understanding the precise arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Crystallographic studies provide detailed three-dimensional structural information at the atomic level.
Purpose of the Study:
- To determine and analyze the crystal structure of the title compound, C(8)H(6)BrI.
- To investigate the presence and implications of disorder and intramolecular interactions within the molecule.
Main Methods:
- Single-crystal X-ray diffraction was employed to collect diffraction data.
- The crystal structure was solved and refined using standard crystallographic software.
- Site-occupation factors for disordered hydrogen atoms were fixed at 0.50.
Main Results:
- The non-hydrogen atoms of C(8)H(6)BrI were found to lie on a crystallographic mirror plane.
- Disorder was observed in the hydrogen atoms of the methyl groups, with site-occupation factors set to 0.50.
- Weak intramolecular C-H⋯Br hydrogen bonds were identified, leading to the formation of two non-planar five-membered rings.
Conclusions:
- The crystal structure of C(8)H(6)BrI exhibits specific symmetry and disorder characteristics.
- Intramolecular hydrogen bonding plays a role in the molecular conformation, forming non-planar ring systems.
- The findings contribute to the understanding of structural features in halogenated organic compounds.
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