(6-Chloropyridazin-3-yl)ferrocene

Area of Science:

• Organometallic Chemistry
• Crystallography
• Solid-State Chemistry

Background:

• Understanding the structural nuances of organometallic compounds is crucial for predicting their reactivity and properties.
• Iron-based organometallic complexes offer diverse applications in catalysis and materials science.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, [Fe(C5H5)(C9H6ClN2)].
• To analyze the molecular geometry, including dihedral angles between key ligand systems.
• To investigate intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided detailed geometric information.
• Identification and analysis of intermolecular hydrogen bonding (C-H⋯N) were performed.

Main Results:

• The asymmetric unit contains two independent molecules of [Fe(C5H5)(C9H6ClN2)].
• The cyclopentadienyl rings exhibit near-parallel orientations (dihedral angles of 2.16° and 2.71°).
• Significant dihedral angles (9.65° and 11.53°) were observed between the pyridazinyl and substituted cyclopentadienyl rings.
• C-H⋯N hydrogen bonds link molecules into chains along the c-axis direction.

Conclusions:

• The study provides a precise structural characterization of [Fe(C5H5)(C9H6ClN2)] at the molecular and crystal level.
• The observed hydrogen bonding network dictates the extended solid-state architecture.
• This structural data serves as a foundation for further investigations into the compound's chemical behavior and potential applications.