Tris(5-methyl-3-phenyl-1H-pyrazol-1-yl)methane

Area of Science:

• Coordination Chemistry
• Supramolecular Chemistry
• Organic Crystallography

Background:

• Tris-(pyrazol-yl)methane ligands are versatile building blocks in coordination chemistry.
• Second-generation analogues offer modified steric and electronic properties.
• Understanding the solid-state structure is crucial for predicting reactivity and applications.

Purpose of the Study:

• To report the first crystal structure of a second-generation tris-(pyrazol-yl)methane.
• To characterize the molecular conformation and intermolecular interactions.
• To provide a structural basis for the design of new ligands.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed.
• The crystal structure of C(31)H(28)N(6) was determined.
• Structural parameters including helical twist and non-covalent interactions were analyzed.

Main Results:

• The title compound, C(31)H(28)N(6), represents the first reported crystal structure for this ligand class.
• The molecule adopts a distinct helical conformation with an average twist of 35.1°.
• Significant C-H⋯π interactions were identified between pyrazole C-H groups and neighboring phenyl rings (3.202(2) Å).

Conclusions:

• The determined crystal structure elucidates the unique helical conformation of second-generation tris-(pyrazol-yl)methane.
• The presence of C-H⋯π interactions highlights potential supramolecular assembly pathways.
• This structural data serves as a foundation for future research in ligand design and coordination chemistry.