Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxa­diazole]-5,5′-di­yl)bis­(1H-tetra­zol-1-olate) with five different cations

Acta Crystallographica Section E: Crystallographic Communications

Giles, I.D.¹  DeHope, A.J.² 

[1] CBMSE, Code 6910, Naval Research Laboratory, Washington, DC 20375, USA;Lawrence Livermore National Laboratory, 7000 East Ave, Mail Stop L-282, Livermore, CA 94550, USA

关键词: CRYSTAL STRUCTURE;    TETRAZOLE;    OXADIAZOLE;    TRIAMINOGUANDIDINIUM;    HYDRAZINIUM;    HYDROXYLAMMONIUM;    AMINOGUANIDINIUM;    5-AMINO-1H-TETRAZOL-4-IUM;    ENERGETIC MATERIALS;   

DOI  :  10.1107/S205698901800364X

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crystal. Presented herein are a series of five ionic energetic crystals, all containing the dianion 5,5′-(3,3′-bi[1,2,4-oxa­diazole]-5,5′-di­yl)bis­(1H-tetra­zol-1-olate), with the following cations: hydrazinium (1) (2N2H5+·C6N12O42−), hydroxyl­ammonium (2) 2NH4O+·C6N12O42− [Pagoria et al.. (2017). Chem. Heterocycl. Compd, 53, 760–778; included for comparison], di­methyl­ammonium (3) (2C2H8N+·C6N12O42−), 5-amino-1H-tetra­zol-4-ium (4) (2CH4N5+·C6N12O42−·4H2O), and amino­guanidinium (5) (2CH7N4+·C6N12O42−). Both the supra­molecular inter­actions and the sterics of the cation play a role in the density of the resulting crystals, which range from 1.544 to 1.873 Mg m−1. In 5, the tetra­zolate ring is disordered over two positions [occupancy ratio 0.907 (5):0.093 (5)] due to a 180° rotation in the terminal tetra­zole rings.

【 授权许可】

CC BY