An independent refinement of H-atom coordinates from laboratory X-ray powder data in tetraformaltrisazine

Abstract

The structure of centrosymmetric tetraformaltrisazine (systematic name: 1,2,3,4,5,6,7,8-octahydro-1,2,4,5-tetrazino[1,2-a][1,2,4,5]tetrazine), C4H12N6, has been solved by simulated annealing from X-ray laboratory powder data and refined by Rietveld refinement without any restraints for non-H atoms. The coordinates of H atoms forming hydrogen bonds were refined independently. Tetraformaltrisazine can be used as a biologically active compound.