Molecular and Crystal Structures of 2,4,6-Trinitro-N-Methyl-N-Nitroaniline

N. E. Zhukhlistova; W. W. Prezdo; A. S. Bykova

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Molecular and Crystal Structures of 2,4,6-Trinitro-N-Methyl-N-Nitroaniline

机译：2,4,6-三硝基-N-甲基-N-硝基苯胺的分子和晶体结构

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The structure of single crystals of 2,4,6-trinitro-N-methyl-N-nitroaniline C_7H_5N_5O_8 (I) is determined by X-ray diffraction analysis. The unit cell parameters are a = 14.137(3) A, b = 10.621(2) A, c = 7.37(2) A, γ = 95.19 (5)°, space group P2_1/b, and Z = 4. The structure is solved by the direct method and refined in the anisotropic approximation to R = 0.051 for 1917 reflections with I > 2σ(I). All hydrogen atoms are located and refined in the isotropic approximation. The carbon skeleton of the aromatic nucleus of the molecule tends to adopt the C(2), C(5-boat conformation. The angle of rotation of the planar NNO_2 group with respect to the plane of the six-membered ring is 123.1(2)°. The NO_2 groups that are bonded to the aromatic nucleus of the molecule are also rotated relative to this plane.

机译：通过X射线衍射分析确定2,4,6-三硝基-N-甲基-N-硝基苯胺C_7H_5N_5O_8（I）的单晶的结构。晶胞参数为a = 14.137（3）A，b = 10.621（2）A，c = 7.37（2）A，γ= 95.19（5）°，空间组P2_1 / b和Z =4。结构通过直接方法求解，并以各向异性近似法将I>2σ（I）的1917年反射近似为R = 0.051。所有氢原子均以各向同性近似进行定位和精炼。分子芳香核的碳骨架趋于采用C（2），C（5-boat构象。平面NNO_2基团相对于六元环平面的旋转角为123.1（2与分子的芳香核键合的NO_2基团也相对于该平面旋转。

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《Crystallography reports》 |2002年第1期|共4页
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N. E. Zhukhlistova; W. W. Prezdo; A. S. Bykova;
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Molecular and Crystal Structures of 2,4,6-Trinitro-N-Methyl-N-Nitroaniline

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