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Issue 3, 2020
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Crystal structure evolution of the high energetic compound carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] induced by solvents†

Jianrong Ren,‡ab   Dong Chen,‡a   Guangrui Liu,ab   Kangcai Wang,a   Guijuan Fan,a   Yanwu Yu,b   Chaoyang Zhang ORCID logo a  and  Hongzhen Li ORCID logo *a  
Author affiliations

* Corresponding authors

a Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, Sichuan, China
E-mail: hongzhenli@caep.cn

b College of Environment and Safety Engineering, North University of China, Taiyuan 030051, Shanxi, China

Abstract

The crystal structures and stability of energetic compounds are closely related to the energy, safety and reliability of weapons. Searching for new solid forms of an energetic compound has become an integral part of its development. The studied compound, carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] (CBNT), is a recently synthesized high energy and low sensitivity energetic ionic salt with promising applications. Herein, we have investigated the crystal structure evolution and searched for new solid forms of CBNT under different conditions via the solvent induction method. The phase composition of all screened samples was analysed by powder or single-crystal X-ray diffraction. Four new solid forms of CBNT·2H2O (1), H2BNT·2DMSO (2), H2BNT·2H2O (3) and [NH2(CH3)2+]2[BNT2−]·2H2O (4) (BNT2− = bis[3-(5-nitroimino-1,2,4-triazolate)2−]) were obtained from water, DMSO, BL/H2O and DMF/H2O, respectively. Their molecular interactions were analysed by theoretical simulations of the Hirshfeld surface and molecular electrostatic potentials. Furthermore, the energetic properties have been verified through EXPLO5.

Graphical abstract: Crystal structure evolution of the high energetic compound carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] induced by solvents

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Article information

Submitted
25 Aug 2019
Accepted
03 Dec 2019
First published
04 Dec 2019
CrystEngComm, 2020,22, 593-601
Article type
Paper
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Crystal structure evolution of the high energetic compound carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] induced by solvents

J. Ren, D. Chen, G. Liu, K. Wang, G. Fan, Y. Yu, C. Zhang and H. Li, CrystEngComm, 2020, 22, 593
DOI: 10.1039/C9CE01329F

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