(E)-1-Ferrocenyl-3-(2-fur-yl)prop-2-en-1-one

Area of Science:

• Organometallic Chemistry
• Crystallography
• Supramolecular Chemistry

Background:

• Ferrocene derivatives are versatile organometallic compounds with diverse applications.
• Understanding the solid-state structure is crucial for predicting chemical properties and reactivity.
• Intramolecular interactions play a significant role in molecular assembly and stability.

Purpose of the Study:

• To elucidate the crystal structure of the title ferrocene compound, [Fe(C(5)H(5))(C(12)H(9)O(2))].
• To investigate the conformational preferences and intermolecular interactions within the crystal lattice.
• To characterize the hydrogen bonding network and its influence on molecular packing.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
• The conformation of the ferrocene unit and the presence of hydrogen bonds were analyzed.
• Intermolecular forces, including electrostatic interactions, were identified.

Main Results:

• The compound crystallizes with an E configuration and an eclipsed conformation of the cyclopentadienyl rings (dihedral angle = 0.76(12)°).
• An intramolecular C-H⋯O hydrogen bond forms a stable S(5) ring system.
• Molecules self-assemble into zigzag chains via intermolecular C-H⋯O hydrogen bonds, further stabilized by electrostatic forces.

Conclusions:

• The study provides a detailed structural characterization of a novel ferrocene derivative.
• The observed hydrogen bonding patterns dictate the supramolecular architecture in the solid state.
• The findings contribute to the understanding of structure-property relationships in organometallic compounds.