Crystal structure of 3,6-bisdiazocyclohexanetetraone, C6N4O4

Abstract

Crystals of 3,6-bisdiazocyclohexanetetraone (C₆N₄O₄) are monoclinic, space group P2₁/a and there are 2 molecules in the unit cell of dimensions a= 8·439, b= 7·093, c= 6·553 Å, β= 111·7°. The intensity data were measured using an automatic diffractometer and copper radiation. The structure was refined by full-matrix least-squares methods to R 0·079 for 418 observed reflections. The compound is best described as a bisdiazonium enolate. The molecule is planar with an N–N value of 1·107 (σ 0·010)Å(clearly a triple bond) and a C–N value of 1·357 (σ 0·010)Å. The C–N–N angle is 179·9°. There are two C–C distances of 1·437 and 1·433 (σ 0·010)Å and one of 1·541 (σ 0·010)Å. There are two independent C–O values of 1·208 and 1·214 Å.