Tris(1,9-diethyladeninium) triiodide diiodide.

Area of Science:

• Crystallography
• Chemical analysis
• Organic chemistry

Background:

• Adeninium compounds are important in various chemical and biological systems.
• Understanding the structural and bonding characteristics of substituted adenines is crucial for developing new materials and pharmaceuticals.
• Previous studies have explored adenine derivatives, but the specific imine tautomer of 1,9-diethyladeninium with iodide and triiodide anions required detailed structural elucidation.

Purpose of the Study:

• To determine the crystal structure of the title compound.
• To investigate the hydrogen bonding network within the crystal lattice.
• To confirm the tautomeric form of the 1,9-diethyladeninium cation.

Main Methods:

• Single-crystal X-ray diffraction was employed to analyze the compound.
• Standard purine nomenclature was used for atom identification.
• Bond lengths, angles, and hydrogen bonding interactions were meticulously measured and analyzed.

Main Results:

• The crystal structure revealed three distinct 1,9-diethyladeninium cations, two iodide anions, and one triiodide anion.
• Significant hydrogen bonding was observed between adenine moieties (N...N distances) and between adenine cations and iodide anions (N...I distances).
• Structural parameters confirmed the presence of the imine tautomer of 1,9-diethyladeninium.

Conclusions:

• The X-ray analysis successfully elucidated the complex crystal structure of the 1,9-diethyladeninium iodide/triiodide compound.
• The identified hydrogen bonding patterns provide insights into the intermolecular interactions governing the solid-state structure.
• The confirmation of the imine tautomer contributes to the understanding of adenine derivative chemistry.