Fig. 2
Crystal structure of ICM-101. a Single-crystal X-ray structure of ICM-101 with labeling (thermal ellipsoid plot: 30%). b Crystal packing of ICM-101 viewing down the unit cell axis b. c The relative energies of ICM-101 as a function of the rotation of the nitro groups (R1) in comparison with the relative energies of ICM-101 tautomer (protons bond to N2/N2a) as a function of the rotation of the nitro groups (R2) and nitroamine groups (R3). The initial structure for ICM-101 and its tautomer were obtained from crystal structure or set up as planar (rotation angle equal zero), respectively
