1-(2-Aza-niumyleth-yl)piperazine-1,4-diium trinitrate

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Piperazine derivatives are important in medicinal chemistry and materials science.
• Understanding the solid-state structure of piperazine salts is crucial for predicting their properties.

Purpose of the Study:

• To determine the crystal structure of the title salt, C(6)H(18)N(3)·3NO(3).
• To analyze the conformation of the piperazine ring and the ethyl-ammonium group.
• To investigate the intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was used to elucidate the crystal structure.
• Conformational analysis of the piperazine ring and substituents was performed.
• Analysis of hydrogen bonding networks was conducted.

Main Results:

• The piperazine ring adopts a chair conformation.
• The ethyl-ammonium group is in an equatorial position and an all-trans conformation.
• Strong charge-assisted N-H⋯O hydrogen bonds form a three-dimensional network linking the piperazinediium trications and nitrate anions.

Conclusions:

• The study provides detailed structural insights into a piperazinediium nitrate salt.
• The observed conformation and hydrogen bonding network are key features of the crystal packing.
• This structural information can aid in the design of related materials with specific properties.