Polymorphism of bimolecular crystals of CL-20 with tris[1,2,5]oxadiazolo[3,4-b:3´,4´-d:3″,4″-f]azepine-7-amine

被引：0
|
作者：
Z. G. Aliev
T. K. Goncharov
D. V. Dashko
E. L. Ignat´eva
A. A. Vasil´eva
N. I. Shishov
D. V. Korchagin
Yu. M. Milekhin
S. M. Aldoshin
机构：
[1] Russian Academy of Sciences,Institute of Problems of Chemical Physics
[2] 1 prosp. Akad. Semenova,undefined
[3] Special Design and Technology Bureau (SDTB) Technolog,undefined
[4] Federal Center for Dual-Use Technologies “Soyuz”,undefined
来源：
Russian Chemical Bulletin | 2017年 / 66卷
关键词：
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane; CL-20; polycyclic nitramine; azepine; oxadiazole; 7; -tris-1,2,5-oxadiazolo[3,4-β:3´,4´-; :3″,4″-; ]azepine; X-ray diffraction; crystal and molecular structure; energetic bimolecular crystals;
D O I：
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学科分类号：
摘要：
New bimolecular crystals (BMCs) of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) with tris[1,2,5]oxadiazolo[3,4-b:3´,4´-d:3″,4″-f]azepine-7-amine (AZ2) were synthesized. Four different crystal structures — two polymorphic modifications with the CL-20: AZ2 ratio of 1: 1 (BMCs 1 and 2) and two polymorphic modifications with the ratio of 1: 2 (BMCs 3 and 4) — were obtained depending on the crystallization conditions. These crystals were studied by X-ray diffraction. The results of quantum chemical calculations indicate that the new η-conformation found in crystal 1 is not a stable conformer of CL-20 and its existence is attributed to the crystal packing effects in structure 1.
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页码：694 / 701
页数：7
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