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

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 (BM...

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Bibliographic Details
Published in:Russian chemical bulletin 2017-04, Vol.66 (4), p.694-701
Main Authors: Aliev, Z. G., Goncharov, T. K., Dashko, D. V., Ignat´eva, E. L., Vasil´eva, A. A., Shishov, N. I., Korchagin, D. V., Milekhin, Yu. M., Aldoshin, S. M.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Crystal structure
Crystallization
Full Articles
Inorganic Chemistry
Organic Chemistry
Polymorphism
Quantum chemistry
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Summary: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 .
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-017-1794-8