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Reactions at the Benzylic Position: Halogenation01:11

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Summary

This study details the crystal structure of C(12)H(8)Cl(4)N(2), revealing molecular symmetry and intermolecular interactions. Key findings include specific hydrogen bonds and chlorine-chlorine contacts influencing crystal packing.

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Area of Science:

  • Crystallography
  • Solid-state chemistry
  • Molecular structure

Background:

  • Understanding the three-dimensional arrangement of atoms in crystalline solids is fundamental to materials science.
  • Intermolecular interactions dictate crystal packing, influencing physical and chemical properties.
  • The specific compound C(12)H(8)Cl(4)N(2) presents an interesting case for structural analysis due to its symmetry and halogenation.

Purpose of the Study:

  • To elucidate the detailed crystal structure of the title compound, C(12)H(8)Cl(4)N(2).
  • To identify and characterize the intermolecular interactions present in the crystal lattice.
  • To understand the role of symmetry elements in the molecular arrangement.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the atomic coordinates and unit cell parameters.
  • Analysis of the crystal structure involved identifying symmetry elements and measuring bond lengths and angles.
  • Intermolecular interactions were systematically analyzed using geometric criteria.

Main Results:

  • The crystal structure of C(12)H(8)Cl(4)N(2) was successfully determined.
  • Molecules were found to lie on crystallographic twofold axes, with the asymmetric unit comprising half a molecule.
  • Significant intermolecular interactions including N-H⋯N, N-H⋯Cl, C-H⋯Cl, and a notable Cl⋯Cl contact [3.4503(3) Å] were identified.

Conclusions:

  • The crystal structure provides a precise description of the molecular conformation and packing in C(12)H(8)Cl(4)N(2).
  • The identified intermolecular interactions, particularly the Cl⋯Cl contact, are crucial for stabilizing the crystal lattice.
  • This structural information serves as a foundation for further investigations into the compound's properties and potential applications.