Intramolecular and intermolecular interactions in N-methylformamide-water mixture: X-ray scattering and DFT calculation study

► X-ray scattering are performed on equal stoichiometric N-methylformamide-water mixture. ► The geometries of some clusters involving one, two and three hydrogen bonds are optimized by DFT calculations. ► Our results show the possibility of the formation of aggregates containing more than one hydrogen bond.