2-[(Ferrocen-1-yl)(hy-droxy)meth-yl]prop-2-ene-nitrile

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 behavior and designing new materials.
• Intramolecular interactions and hydrogen bonding influence crystal packing and molecular properties.

Purpose of the Study:

• To elucidate the crystal structure of the novel ferrocene derivative [Fe(C5H5)(C9H8NO)].
• To analyze the molecular geometry, including dihedral angles and ring conformations.
• To investigate intermolecular interactions, such as hydrogen bonding, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• The crystal structure was solved and refined using standard crystallographic techniques.
• Analysis of bond lengths, bond angles, dihedral angles, and intermolecular contacts was performed.

Main Results:

• The dihedral angle between the ene-nitrile group and the substituted cyclopentadienyl ring is 71.2(1)°.
• The cyclopentadienyl rings within the ferrocene moiety adopt an eclipsed conformation.
• Disordered hydroxy and methine groups were observed, along with an intramolecular C-H⋯O contact and O-H⋯N hydrogen bonds forming a C(6) chain.

Conclusions:

• The crystal structure of the title ferrocene derivative has been successfully determined.
• The observed molecular geometry and intermolecular interactions provide valuable structural data.
• This detailed structural information can guide future research on ferrocene derivatives and their applications.