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Acta Crystallographica. Section E, Structure Reports Online

|April 28, 2011

Summary

This summary is machine-generated.

This study details the crystal structure of a molecule with formula C(9)H(4)I(2)OS(2). It reveals a dihedral angle between rings and specific intermolecular interactions, including hydrogen bonds and short C⋯I contacts, influencing crystal packing.

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Area of Science:

Crystallography
Chemical Physics
Materials Science

Background:

Understanding molecular arrangement in crystals is crucial for predicting material properties.
Intermolecular forces, such as hydrogen bonds and van der Waals interactions, dictate crystal packing.
The specific molecule C(9)H(4)I(2)OS(2) presents an interesting case for structural analysis due to its unique ring system and heavy atoms.

Purpose of the Study:

To elucidate the three-dimensional crystal structure of the molecule C(9)H(4)I(2)OS(2).
To investigate the nature and significance of intermolecular interactions within the crystal lattice.
To analyze the specific geometric parameters, including dihedral angles and short contacts, that define the crystal packing.

Main Methods:

Single-crystal X-ray diffraction was employed to collect diffraction data.
The crystal structure was solved and refined using standard crystallographic software.
Analysis of bond lengths, bond angles, dihedral angles, and intermolecular contacts was performed.

Main Results:

The crystal structure of C(9)H(4)I(2)OS(2) was determined, revealing a dihedral angle of 64.2(2)° between its two five-membered rings.
Weak intermolecular C-H⋯O hydrogen bonds were identified, organizing molecules into layers parallel to the ab plane.
Short C⋯I contacts of 3.442(5) Å were observed between molecules in adjacent layers, contributing to the overall crystal packing.

Conclusions:

The crystal structure of C(9)H(4)I(2)OS(2) is characterized by specific ring conformations and layered packing.
Intermolecular C-H⋯O hydrogen bonds and short C⋯I contacts play significant roles in stabilizing the crystal lattice.
These findings provide valuable insights into the solid-state behavior and potential intermolecular interactions of this class of compounds.