CRYSTAL STRUCTURE OF 3,6-BISDIAZOCYCLOHEXANETETRAONE, C6N4O4

Crystals of 3,6-bisdiazocyclohexanetetraone (C6N 4O4) 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.