5,6-Di-methyl-benzo[d][1,3]oxatellurole

Area of Science:

• Crystallography
• Inorganic Chemistry
• Materials Science

Background:

• Understanding the solid-state structure of organotellurium compounds is crucial for predicting their chemical properties and potential applications.
• Previous studies on similar tellurium-containing molecules have indicated diverse structural motifs and intermolecular interactions.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title compound, C9H10OTe, at low temperature (100 K).
• To investigate the molecular geometry, symmetry, and intermolecular interactions within the crystal lattice.
• To analyze the pseudosymmetry and twinning observed in the crystal structure.

Main Methods:

• Single-crystal X-ray diffraction at 100 K.
• Analysis of crystallographic data to determine space group, unit cell parameters, and atomic coordinates.
• Hirshfeld surface analysis to quantify intermolecular interactions.

Main Results:

• The compound crystallizes in the ortho-rhom-bic space group P21212 with two independent molecules in the asymmetric unit (Z' = 2).
• Molecules exhibit a folded conformation along the Te⋯O axes, with Te-C-O planes angled at an average of 25.1°.
• Weak intermolecular Te⋯Te interactions with a distance of 3.7191(4) Å were identified.
• The structure displays strong pseudosymmetry to the Pccn space group (Z' = 1) and was found to be an inversion twin.

Conclusions:

• The determined crystal structure provides fundamental insights into the solid-state behavior of this organotellurium compound.
• The observed molecular folding and weak Te⋯Te interactions are key features influencing the crystal packing and properties.
• Understanding the pseudosymmetry and twinning is important for accurate structural determination and interpretation.