Research Article: 4,9,12,15-Tetra­oxa-3,5,8,10,14,16-hexa­aza­tetra­cyclo­[,6.07,11]hexa­deca-1(16),2,5,7,10,13-hexaen-3-ium-3-olate monohydrate

Date Published: March 01, 2012

Publisher: International Union of Crystallography

Author(s): Yan-Shui Zhou, Bo-Zhou Wang, Kang-Zhen Xu.


The organic mol­ecule in the title monohydrate, C6N6O5·H2O, presents an almost planar configuration, the greatest deviation from the least-squares plane through the atoms being 0.061 (1) Å for the O atom within the seven-membered ring. Each water H atom is bifurcated, one forming two O—H⋯N hydrogen bonds and the other forming O—H⋯N,O hydrogen bonds. The result of the hydrogen bonding is the formation of supra­molecular layers with a zigzag topology that stack along [001].

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For background to related energetic materials, see: Sheremetev et al. (2010 ▶); Zhou et al. (2011 ▶); Rozhkov et al. (2004 ▶); Ovchinnikov et al. (2009 ▶).