Electron density distribution in crystal of polyfluorinated tetraazapentalene based on X-ray diffraction data at 130 K

Abstract

The electron density distribution in crystal of a new heterocyclic compound, 3,6-(l-H-hexafluoroisopropyl)-2,5-trifiuoromethyl-1,6a,3a,4-tetraazapentalene, has been determined by precision X-ray structural analysis at 130 K. The character and features of the electron distribution in the 10π electron system of the heterocycle have been established using the multipole expansion of the electron density. The charges on the C and N atoms of the heterocycle have been estimated based on X-ray diffraction data.