2-[(1-Methyl-1H-pyrrol-2-yl)methyl-idene]propane-dinitrile

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding molecular arrangement in crystals is crucial for predicting material properties.
• Supramolecular assembly dictates macroscopic material characteristics.
• Nitrogen-containing heterocycles are fundamental building blocks in various functional materials.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of the title compound, C(9)H(7)N(3).
• To investigate the supramolecular architecture formed in the solid state.
• To characterize the specific interactions driving crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of non-covalent interactions, including hydrogen bonds and π-π stacking, was performed.
• Computational methods may be used for further analysis of electronic properties and interactions (though not explicitly stated in the abstract).

Main Results:

• The C(9)H(7)N(3) molecule exhibits a nearly planar conformation with syn orientation of the N-bound methyl group and vinyl H atom.
• Supramolecular tapes are formed through C-H⋯N interactions involving the cyano nitrogen atoms.
• These tapes are further organized into layers via π-π interactions between pyrrole rings, with a centroid-centroid distance of 3.8754(10) Å.

Conclusions:

• The crystal structure of C(9)H(7)N(3) is characterized by a unique supramolecular arrangement of tapes and layers.
• The identified C-H⋯N and π-π interactions are key determinants of the observed crystal packing.
• This detailed structural understanding provides a basis for exploring potential applications of this compound and related structures.