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Molecules 2014, 19(11), 18574-18589; doi:10.3390/molecules191118574

The Crystal Structure and Morphology of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) p-Xylene Solvate: A Joint Experimental and Simulation Study

1
School of Life Science, Beijing Institute of Technology, Beijing 100081, China
2
School of Material Science & Engineering, Beijing Institute of Technology, Beijing 100081, China
3
School of Chemistry, Beijing Institute of Technology, Beijing 100081, China
*
Authors to whom correspondence should be addressed.
Received: 7 September 2014 / Revised: 23 October 2014 / Accepted: 24 October 2014 / Published: 13 November 2014
(This article belongs to the Section Medicinal Chemistry)
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Abstract

The crystal structure of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaiso-wurtzitane (CL-20) p-xylene solvate, and the solvent effects on the crystal faces of CL-20 were studied through a combined experimental and theoretical method. The properties were analyzed by thermogravimetry-differential scanning calorimetry (TG-DSC), Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD).The growth morphology of CL-20p-xylene solvate crystal was predicted with a modified attachment energy model. The crystal structure of CL-20p-xylene solvate belonged to the Pbca space group with the unit cell parameters, a = 8.0704(12) Å, b=13.4095(20) Å, c = 33.0817(49) Å, and Z = 4, which indicated that the p-xylene solvent molecules could enter the crystal lattice of CL-20 and thus the CL-20 p-xylene solvate is formed. According to the solvent-effected attachment energy calculations, (002) and (11−1) faces should not be visible at all, while the percentage area of the (011) face could be increased from 7.81% in vacuum to 12.51% in p-xylene solution. The predicted results from the modified attachment energy model agreed very well with the observed morphology of crystals grown from p-xylene solution. View Full-Text
Keywords: crystal morphology; molecular dynamic simulation; solvent effect; CL-20; p-xylene crystal morphology; molecular dynamic simulation; solvent effect; CL-20; p-xylene
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Shen, F.; Lv, P.; Sun, C.; Zhang, R.; Pang, S. The Crystal Structure and Morphology of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) p-Xylene Solvate: A Joint Experimental and Simulation Study. Molecules 2014, 19, 18574-18589.

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