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
Abstract
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 +·C6N12O4 2−), hydroxylammonium (2) 2NH4O+·C6N12O4 2− [Pagoria et al.. (2017). Chem. Heterocycl. Compd, 53, 760–778; included for comparison], dimethylammonium (3) (2C2H8N+·C6N12O4 2−), 5-amino-1H-tetrazol-4-ium (4) (2CH4N5 +·C6N12O4 2−·4H2O), and aminoguanidinium (5) (2CH7N4 +·C6N12O4 2−). 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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Mar 09, 2018
- Source ID
- 10.1107/s205698901800364x
Entities
People
- Alan J. Dehope
- Damon A. Parrish
- Ian D Giles
- Nathaniel B Zuckerman
- Philip F. Pagoria
Organizations
- Office of Naval Research
- United States Department of Energy