4-Phenyl-2,6-bis-(4-tol-yl)pyridine

Area of Science:

• Crystallography and Materials Science
• Organic Chemistry

Background:

• Understanding molecular arrangement in crystals is crucial for predicting material properties.
• Aromatic ring interactions, such as π-π stacking, significantly influence crystal packing and intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of the title molecule, C(25)H(21)N.
• To analyze the molecular conformation and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure and crystal packing.
• Crystallographic symmetry and geometric parameters were analyzed.

Main Results:

• The molecule C(25)H(21)N crystallizes with symmetry point group 2, with the molecule situated on a twofold axis.
• Significant inter-planar angles of 32.8(2)° and 23.7(2)° were observed between the central pyridyl ring and the phenyl/methyl-phenyl rings.
• Adjacent molecules form one-dimensional arrays along the c axis via π-π interactions between pyridyl rings, with a centroid-centroid distance of 3.714(1) Å.

Conclusions:

• The crystal structure reveals a specific molecular conformation dictated by rotational angles between aromatic rings.
• π-π stacking interactions play a key role in organizing the crystal lattice, forming ordered 1D arrays.