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2-Ferrocenyl-3-nitro-2H-chromene.

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|September 19, 2013

Summary

This summary is machine-generated.

This study details the crystal structure of a novel iron compound, [Fe(C5H5)(C14H10NO3)]. Researchers observed eclipsed cyclo-penta-dienyl rings and a half-chair pyran ring, with specific dihedral angles and hydrogen bonding interactions.

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Area of Science:

Organometallic Chemistry
Crystallography
Coordination Chemistry

Background:

Organometallic compounds containing iron are crucial in catalysis and materials science.
Understanding the precise three-dimensional structure of such compounds is key to predicting their reactivity and properties.

Purpose of the Study:

To elucidate the detailed crystal structure of the title compound, [Fe(C5H5)(C14H10NO3)].
To analyze the conformational preferences of the ligand systems and their spatial arrangement around the iron center.
To investigate intermolecular interactions within the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
Identification and analysis of hydrogen bonding networks (C-H⋯O) were performed.

Main Results:

The cyclo-penta-dienyl ligands adopt an eclipsed conformation.
The pyran ring exhibits a half-chair conformation.
The mean plane of the pyran ring forms dihedral angles of approximately 79-81° with the cyclo-penta-dienyl rings.
Molecules are linked into inversion dimers via C-H⋯O hydrogen bonds, forming R2(2)(16) motifs.

Conclusions:

The study provides a precise structural characterization of the [Fe(C5H5)(C14H10NO3)] compound.
The observed conformations and hydrogen bonding patterns offer insights into the solid-state packing and potential intermolecular interactions.
This structural data serves as a foundation for further investigations into the compound's chemical and physical properties.