The title compound, CH(3)N(5)O(4), is almost planar, and the conformation is fixed by two intramolecular N-H...O hydrogen bonds. Owing to the delocalization of pi-electron density over the whole molecule, there is through-conjugation, with the C-N, N-N and N-O bond lengths having values intermediate between those typical for the corresponding single and double bonds.
Key indicatorsSingle-crystal X-ray study T = 293 K Mean '(C±C) = 0.002 A Ê R factor = 0.036 wR factor = 0.106 Data-to-parameter ratio = 11.5For details of how these key indicators were automatically derived from the article, see
Crystals of the title compound, nitrocarbamimidoyl azide, CH(2)N(6)O(2), consist of two symmetry-independent molecules and the structure is stabilized by intra- and intermolecular hydrogen bonds. The molecule possesses a nitrimine structure.
The crystal structure of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine [K(C2H3N8O2)] was solved and refined from X-ray powder diffraction data by applying the derivative difference minimization (DDM) method. The compound is of interest as an energetic substance. The structure model was found from a Patterson search. The reflection intensities for the Patterson synthesis were derived from the powder profile by applying a newly developed DDM-based profile decomposition procedure. The use of the DDM method allowed successful location and unconstrained refinement of all the atomic positions, including those of three independent H atoms. The advantages of DDM in terms of the precision and reproducibility of the structural parameters are discussed in comparison to Rietveld refinement results. The failure to refine the H-atom positions by the Rietveld method was attributed to systematic errors associated with the background modelling, which are avoided by DDM.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.