The experimental electron density distribution in the complex of (E)-1,2-bis(4-pyridyl) ethylene with 1,4-diiodotetrafluorobenzene at 90 K

The experimental electron density of the donor-acceptor complex of (E)-1,2-bis(4-pyridyl)ethylene (bpe) with 1,4-diiodotetrafluorobenzene (F4DIB) at 90K has been determined with the aspherical atom formalism and analyzed by means of the topological theory of molecular structure. The bpe and F4DIB molecules are connected by intermolecular I (. . .) N bonds into infinite ID chains F (. . .) H bonds link these chains together to form the crystal assembly. The topological analysis reveals that the C-I bond is of the closed shell type. Its bond-critical properties run parallel to those found in metal metal and metal - ligand bonds of organometallic compounds. The integrated net charges show that the I (. . .) N halogen bond has an essentially electrostatic nature. F (. . .) F, F (. . .) C, and C (. . .) C intermolecular interactions, for which a bond path was found, contribute to reinforce the crystal structure.