| Institution: | (1) School of Chemical Engineering and the Environment, Beijing Institute of Technology, Beijing, 100081, P.R. China;(2) Institute of Chemical Materials, CAEP, Mianyang, 621900, P.R. China |
| Abstract: | The structures of 2,4,6-trinitropyridine (TNPy) and its N-oxide were determined by X-ray single crystal diffraction. TNPy and 2,4,6-trinitropyridine-1-oxide (TNPyO) crystallize in space groupPbcn andPnma, respectively. The crystallographic parameters are as follows: TNPy,a = 28.573(6) Å,b = 9.7394(19) Å, andc = 8.7566(18) Å, α = β = γ = 90°, μ = 0.164 mm?1,V = 2436.8(8) Å3,z = 12,Dx = 1.751 mg/mm3,F(000) = 1296,T = 293(2) K, 1.43°≤ θ≤ 27.40°, the finalR factor:R 1 = 0.0574,wR 2 = 0.1337. TNPyO,a = 9.6272(19) Å,b = 14.128(3) Å, andc = 5.9943(12) Å, α = β = γ = 90°, μ = 0.179 mm?1,V = 815.3(3)Å3,z = 4,Dx = 1.875 mg/mm3,F(000) = 464,T = 293(2) K, 2.88°≤ θ≤ 27.44°, the finalR factor:R 1 = 0.0497,wR 2 = 0.1515. |
