CRYSTAL-STRUCTURE OF 4,5-DINITROIMIDAZOLE (45DNI)

A single-crystal X-ray diffraction study verified that the target oxid izer molecule, 4,5-dinitroimidazole (45DNI), had been synthesized. Som e structural features of 45DNI are discussed and compared with those o f 1,4-dinitroimidazole and 2,4 di nitroimidazole. 45DNI crystallizes w ith two crystallographical ly unique molecules in the monoclinic space group P2(1)/n (#14) with unit-cell parameters a = 11.5360(8) Angstrom , b = 9.071(1) Angstrom, c = 11.822(1) Angstrom, beta' = 107.640(6)deg rees, Z = 8, and has a density of 1.781 g/cm(3). The molecular packing consists of infinite one-dimensional chains of 45DNI molecules approx imately oriented in the ac direction which are linked by two different hydrogen bonds, [N(1)--H(1)... N(31) and N(11)-H(11)... N(3)]. In the lateral directions the chains are held together by molecular forces.