Redetermination ofcyclo-trimethylenetrinitramine

Abstract

The redetermined structure of 1,3,5-trinitro-1,3,5-triaza­cyclo­hexane, C3H6N6O6, at 90 (2) K has ortho­rhom­bic (Pbca) symmetry. It is of inter­est with respect to energetic compounds. The structure was originally investigated through X-ray diffraction by Hultgren [(1936). J. Chem. Phys. 4, 84]. Later X-ray investigations were completed by McCrone [(1950). Anal. Chem. 22, 954–955] and Harris, Reed & Gluyas [(1959). AFOSR-TR-59-165 Ohio State University Research Foundation, Columbus, Ohio, USA]. A single-crystal neutron diffraction study was performed by Choi & Prince [(1972). Acta Cryst. B28, 2857–2862] to ascertain the H-atom positions, which had not been defined by the earlier X-ray diffraction studies. All previous studies were performed at or near room temperature. The structure provided is the α polymorph of the title compound. The ring atoms are arranged in the chair conformation with two nitro groups occupying pseudo-equatorial positions and the remaining nitro group is axial. The crystal packing is stabilized by close intramolecular interactions from one H atom in each methylene group to O atoms of adjacent nitro groups, ranging from 2.251 to 2.593 Å.

Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading

“…8 Note that throughout this paper, we use the same coordinate system for referring to crystallographic directions as in Choi and Prince 8 rather than that used by Hakey et al 18 MD simulations of the propagation of shock waves normal to ͑111͒ were performed in simulation cells of two geometries: a three-dimensional ͑3D͒ oblong cell and a quasi-two-dimensional ͑quasi-2D͒ cell. 8 Note that throughout this paper, we use the same coordinate system for referring to crystallographic directions as in Choi and Prince 8 rather than that used by Hakey et al 18 MD simulations of the propagation of shock waves normal to ͑111͒ were performed in simulation cells of two geometries: a three-dimensional ͑3D͒ oblong cell and a quasi-two-dimensional ͑quasi-2D͒ cell.…”

Pushing the limits of energetic materials – the synthesis and characterization of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate

“…1 Representation of the solid state molecular structure of TKX 50 at 100 K. Thermal ellipsoids are drawn at the 50% probability level; symmetry codes: (i) 2 x, y, 2 z; (ii) x, 0.5 y, 0.5 + z; and (iii) 1 + x, 0.5 y, 0.5 + z. 24 1.858 (90 K) 26 1.944 (100 K) 28 2.083 (100 K) 29 1.918 (100 K) 30 1.648 (298 K) 25 1.806 (298 K) 27 1.904 (298 K) 28 2.035 (298 K) 29 vented. A defined volume of 25 mL of the compound is loaded into the flanged steel tube and a threaded collar is slipped onto the tube from below.…”

Experimental and DFT-D Studies of the Molecular Organic Energetic Material RDX

“…At ambient temperature and pressure, the thermodynamically stable phase is the -form, the crystal structure of which has been determined by both single crystal X-ray 1 and neutron diffraction studies. 2 The ambient pressure vibrational properties of -RDX have been extensively studied by polarized Raman spectroscopy, 3,4,5 and more recently by inelastic neutron scattering (INS).…”