Neutron diffraction study on a single crystal of pentacarbonyldiethylcyanamidechromium at 110 K

The crystal structure of the complex [Cr(NCNEt2)(CO)5] has been determined by neutron diffraction at 110 K. The crystal used was twinned and the twin law was analysed. The structure is composed of layers of molecules parallel to the twin plane which are held together by van der Waals interactions and intermolecular hydrogen bonds. The cyanamide ligand has an intermediate σ-donor:π-acceptor ratio, stronger, for example, than the carbene ligand. There are two types of cis-carbonyl groups in the structure, resulting from the conjugation effect of the cyanamide skeleton in the molecule. Charge transfer, which is characteristic of the delocalization of the lone pair of the amino nitrogen along the six-atom linear chain, is observed along the bonds on the binary molecular axis, including the trans-carbonyl group.