Abstract
In the title molecular salt, C12H9N2 (+)·C6H2N3O8 (-), the cation and anion are connected by an N-H⋯O hydrogen bond. In the anion, an intra-molecular O-H⋯O hydrogen bond with an S(6) ring motif is observed. The planes of two of the nitro groups are approximately parallel to the plane of the benzene ring, making dihedral angles of 3.9 (2) and 15.3 (2)°, while the third nitro group is almost perpendicular to the benzene ring, with a dihedral angle of 78.6 (3)°. In the crystal, cation-anion pairs related by an n-glide plane are connected by C-H⋯O hydrogen bonds, forming a chain structure along [101]. Sensitivity tests and thermal testing indicate that the title salt is an insensitive high-energy-density material (IHEDM).
Highlights
In the title molecular salt, C12H9N2+C6H2N3O8, the cation and anion are connected by an N—H O hydrogen bond
The planes of two of the nitro groups are approximately parallel to the plane of the benzene ring, making dihedral angles of 3.9 (2) and 15.3 (2), while the third nitro group is almost perpendicular to the benzene ring, with a dihedral angle of 78.6 (3)
Sensitivity tests and thermal testing indicate that the title salt is an insensitive high-energydensity material (IHEDM)
Summary
2,4,6-Trinitrobenzene-1,3-diol (styphnic acid) is an energetic molecule, which forms complexes with metal ions (Liu et al., 2009; Zhang et al, 2011; Zhu et al, 2009) and salts with organic amines (Kalaivani & Malarvizhi, 2010; Kalaivani et al, 2011; Muthulakshmi & Kalaivani, 2015; Srinivas et al, 2014). 1,10Phenanthroline is a well-known heterocyclic chelating agent (Goel & Singh, 2013; MacDonnell et al, 1999). 1,10Phenanthroline is a well-known heterocyclic chelating agent (Goel & Singh, 2013; MacDonnell et al, 1999). It shows good anticancer activity (Sastri et al, 2003). It is observed in the present study that styphnic acid contains two acidic phenolic hydrogen atoms and 1,10-phenanthroline contains two basic tertiary nitrogen atoms, they form only the monoprotonated title molecular salt with 1:1 stoichiometry upon mixing of their ethanolic solutions
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