Cooperative sp C—H...N and sp 2 C—H...N hydrogen bonding in the 1:1 cocrystal 1,2-bis(pyrimidin-5-yl)ethyne–2,6-diethynylpyridine
Year: 2026
Type: article
Abstract: The title cocrystal C 10 H 6 N 4 ·C 9 H 5 N, crystalizes in the monoclinic space group Pna 2 1 with two molecules of each component in the asymmetric unit. The extended structure features four unique sp -C—H...N interactions between components that form zigzag hydrogen-bonded chains along the a- axis direction. Complementary pyridine and pyrimidine C—H...N bonds along the b- axis direction result in the formation of planar two-dimensional sheets. A Hirshfeld surface analysis and calculation of intermolecular interaction energies within the crystal structure are reported.
Author: Eric Bosch
Institution: Missouri State University
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $500
OpenAlex ID: W7224858387