Crystal structure of 1,3,5-trimethyl-2,4,6-trinitrobenzene, trisubstituted picryl group

Comptes Rendus de l'Académie des Sciences - Series IIB - Mechanics-Physics-Chemistry-Astronomy Pub Date : 1997-11-01 DOI:10.1016/S1251-8069(97)88175-4

Antoine Hardy, François Gérard, Abdou Soilihi, Kamran Ahmadi, Anne-Marie Hardy

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Abstract

The original structure of 1,3,5-trimethyl-2,4,6-trinitrobenzene (TNM) is composed of separate planar layers with hexagonal pseudo-symmetry, like a prismatic single crystal. These layers are parallel to (20) and the interlayer distance is greater than the standard spacing for two benzene rings. NO₂ group planes and the tallying benzene ring are nearly normal. This and the methyl group resonance minimize the interlayer oxygen-hydrogen distances of two symmetrical molecules in separate layers. Crystal data: triclinic, space group P, a = 8.268(1) Å, b = 8.7890(5) Å, c = 9.932(1) Å, α = 108.12(1)°, β= 113.25(1)°, γ = 95.19(1)°, V= 549.7(2) Å³, Z = 2, R(F)= 5.1 %, 1 822 observed reflections ¦F₀² > 3 σ(F₀²)

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1,3,5-三甲基-2,4,6-三硝基苯三取代吡啶基的晶体结构

1,3,5-三甲基-2,4,6-三硝基苯(TNM)的原始结构是由六边形伪对称的独立平面层组成的，类似于棱镜单晶。这些层与(20)平行，层间距离大于两个苯环的标准间距。NO2基团平面和计数苯环基本正常。这和甲基共振使两个对称分子在不同层中的层间氧氢距离最小。晶体数据:三斜，空间群P, a = 8.268(1) Å， b = 8.7890(5) Å， c = 9.932(1) Å， α = 108.12(1)°，β= 113.25(1)°，γ = 95.19(1)°，V= 549.7(2) Å3, Z = 2, R(F)= 5.1%， 1 822个观测反射γ F02 >3σ(F02)

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Comptes Rendus de l'Académie des Sciences - Series IIB - Mechanics-Physics-Chemistry-Astronomy

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