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2-Bromo-4-methyl-benzonitrile.

Muhammad Shahid1, Munawar Ali Munawar, Sohail Nadeem

  • 1Institute of Chemistry, University of the Punjab, New Campus, Lahore, Pakistan.

Acta Crystallographica. Section E, Structure Reports Online
|May 18, 2011
PubMed
Summary
This summary is machine-generated.

This study reveals the near-planar structure of the C(8)H(6)BrN molecule. Weak π-π stacking interactions in the crystal structure lead to the formation of molecular columns along the [100] direction.

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Area of Science:

  • Crystallography
  • Molecular structure analysis
  • Supramolecular chemistry

Background:

  • Understanding molecular geometry and intermolecular forces is crucial in crystal engineering.
  • The C(8)H(6)BrN molecule's properties are influenced by its solid-state arrangement.
  • Intermolecular interactions dictate the formation of extended structures in crystals.

Purpose of the Study:

  • To determine the precise three-dimensional structure of the C(8)H(6)BrN molecule.
  • To investigate the intermolecular interactions present in the crystalline state.
  • To elucidate the self-assembly behavior of C(8)H(6)BrN through crystal packing analysis.

Main Methods:

  • Single-crystal X-ray diffraction was employed to analyze the molecular and crystal structure.
  • Analysis of atomic coordinates and bond lengths/angles to assess planarity.
  • Calculation of intermolecular distances and interaction types, focusing on π-π stacking.

Main Results:

  • The C(8)H(6)BrN molecule exhibits a nearly planar conformation, with a root-mean-square deviation of 0.008 Å for non-hydrogen atoms.
  • Weak π-π stacking interactions were identified between adjacent molecules in the crystal lattice.
  • These interactions result in the formation of one-dimensional [100] columns of molecules.

Conclusions:

  • The C(8)H(6)BrN molecule possesses a highly planar structure.
  • π-π stacking is a significant driving force for the self-assembly of this molecule in the solid state.
  • The observed crystal packing, characterized by [100] columns, provides insights into the supramolecular chemistry of related compounds.