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Crystal structure of 1,10-phenanthrolinium 3-hy-droxy-2,4,6-tri-nitro-phenolate.

Muthulakshmi S, Kalaivani D - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: 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].

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Affiliation: PG and Research Department of Chemistry, Seethalakshmi Ramaswami College, Tiruchirappalli 620 002, Tamil Nadu, India.

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).

No MeSH data available.


The crystal packing of the title mol­ecular salt viewed along the a axis. Hydrogen bonds are shown as dotted lines.
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fig2: The crystal packing of the title mol­ecular salt viewed along the a axis. Hydrogen bonds are shown as dotted lines.

Mentions: In the crystal, the C—O− (acceptor) group of the phenolate anion and the N—H (donor) of the cation form an N—H⋯O hydrogen bond (Table 1 ▸ and Fig. 1 ▸). A weak C—H⋯O hydrogen bond is also observed in the crystal, forming a chain structure along [101] (Table 1 ▸ and Figs. 2 ▸ and 3 ▸).


Crystal structure of 1,10-phenanthrolinium 3-hy-droxy-2,4,6-tri-nitro-phenolate.

Muthulakshmi S, Kalaivani D - Acta Crystallogr E Crystallogr Commun (2015)

The crystal packing of the title mol­ecular salt viewed along the a axis. Hydrogen bonds are shown as dotted lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4518991&req=5

fig2: The crystal packing of the title mol­ecular salt viewed along the a axis. Hydrogen bonds are shown as dotted lines.
Mentions: In the crystal, the C—O− (acceptor) group of the phenolate anion and the N—H (donor) of the cation form an N—H⋯O hydrogen bond (Table 1 ▸ and Fig. 1 ▸). A weak C—H⋯O hydrogen bond is also observed in the crystal, forming a chain structure along [101] (Table 1 ▸ and Figs. 2 ▸ and 3 ▸).

Bottom Line: 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].

View Article: PubMed Central - HTML - PubMed

Affiliation: PG and Research Department of Chemistry, Seethalakshmi Ramaswami College, Tiruchirappalli 620 002, Tamil Nadu, India.

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).

No MeSH data available.