X-Ray crystal structure of hexahydro-1,4-dimethyl-s-tetrazine

Abstract

The structure of the title compound has been established by X-ray crystallography. Crystals are monoclinic, space group P2₁/n, Z= 2 and cell dimensions a= 8·996 ± 0·005, b= 8·905 ± 0·005, c= 4·086 ± 0·002 Å, β= 95·9 (± 0·1)°. The structure was solved by Patterson and Fourier methods and refined by full-matrix least-squares techniques to R 0·044 for 315 observed reflections. The molecule is centrosymmetric and chair-shaped. N-Methyl groups are equatorial and N-hydrogen atoms axial. All bond lengths agree with previously found values. Each molecule is NH ⋯ N bonded to two others forming strings running parallel to the c axis.