Crystal structure of 9,9-di-ethyl-9H-fluorene-2,4,7-tricarbaldehyde

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding the crystal packing and intermolecular interactions of organic molecules is crucial for predicting material properties.
• Fluorene derivatives are known for their unique photophysical properties and potential applications in organic electronics.

Purpose of the Study:

• To elucidate the crystal structure of the title compound (C20H18O3).
• To investigate the intermolecular interactions and supramolecular assembly within the crystal lattice.
• To analyze the contributions of different atom pairs to the Hirshfeld surface.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of hydrogen bonding networks, including C-H...O interactions.
• Hirshfeld surface analysis was performed to quantify intermolecular interactions.

Main Results:

• The compound crystallizes in the P21/c space group with one molecule in the asymmetric unit.
• The crystal structure features molecular layers parallel to the (302) plane, stabilized by C-H...O hydrogen bonds forming R2^2(10) motifs.
• Hirshfeld surface analysis revealed that H...H (46.9%), O...H (27.9%), and C...H (17.8%) interactions are the dominant forces in the crystal packing.

Conclusions:

• The crystal structure of the title compound is characterized by a layered arrangement driven by specific hydrogen bonding.
• The Hirshfeld surface analysis provides quantitative insights into the nature and strength of intermolecular interactions.
• This structural information is valuable for the design of new organic materials with tailored properties.