Crystal structures of the three closely related compounds: bis­[(1H-tetra­zol-5-yl)meth­yl]nitramide, tri­amino­guanidinium 5-({[(1H-tetra­zol-5-yl)meth­yl](nitro)­amino}­meth­yl)tetra­zol-1-ide, and di­ammonium bis­[(tetra­zol-1-id-5-yl)meth­yl]nitramide monohydrate

Acta Crystallographica Section E: Crystallographic Communications

Imler, G.H.¹  Deschamps, J.R.¹  Parrish, D.A.¹  Mitchell, L.A.¹  Leonard, P.W.²  Chavez, D.E.² 

[1] Center for Biomolecular Science and Engineering, Naval Research Laboratory, Washington, DC 20375, USA;Los Alamos National Laboratory, Los Alamos, NM 87545, USA

关键词: CRYSTAL STRUCTURE;    TETRAZOLE;    TRIAMINOGUANDIDINIUM;    NITRAMIDE;    ENERGETIC;   

DOI  :  10.1107/S2056989017008817

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

In the mol­ecule of neutral bis­[(1H-tetra­zol-5-yl)meth­yl]nitramide, (I), C4H6N10O2, there are two intra­molecular N—H⋯O hydrogen bonds. In the crystal, N—H⋯N hydrogen bonds link mol­ecules, forming a two-dimensional network parallel to (-201) and weak C—H⋯O, C—H⋯N hydrogen bonds, and inter­molecular π–π stacking completes the three-dimensional network. The anion in the molecular salt, tri­amino­guanidinium 5-({[(1H-tetra­zol-5-yl)meth­yl](nitro)­amino}­meth­yl)tetra­zol-1-ide, (II), CH9N6+·C4H5N10O2−, displays intra­molecular π–π stacking and in the crystal, N—H⋯N and N—H⋯O hydrogen bonds link the components of the structure, forming a three-dimensional network. In the crystal of di­ammonium bis­[(tetra­zol-1-id-5-yl)meth­yl]nitramide monohydrate, (III), 2NH4+·C4H4N10O22−·H2O, O—H⋯N, N—H⋯N, and N—H⋯O hydrogen bonds link the components of the structure into a three-dimensional network. In addition, there is inter­molecular π–π stacking. In all three structures, the central N atom of the nitramide is mainly sp2-hybridized. Bond lengths indicate delocalization of charges on the tetra­zole rings for all three compounds. Compound (II) was found to be a non-merohedral twin and was solved and refined in the major component.

【 授权许可】

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