On the self-condensation of aminoguanidine leading to 1,1,4,10,10-pentaamino-2,3,5,6,8,9-hexaazadeca-1,3,5,7,9-pentaene (structure elucidation through X-ray powder diffraction)

Abstract Chemical and spectroscopic (UV; 1 H, 13 C, 15 N NMR; HRMS) studies determined the structure of 1,1,4,10,10-pentaamino-2,3,5,6,8,9-hexaazadeca-1,3,5,7,9-pentaene for the red-violet compound, which was obtained by treating aminoguanidine hydrochloride with KOH. X-ray powder diffraction and lattice-constrained PBC-DFT optimization confirmed this structure and defined a linear all-trans configuration.