Adeninium cytosinium sulfate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding the self-assembly of organic cations and inorganic anions is crucial for designing novel materials.
• Hydrogen bonding plays a pivotal role in dictating the crystal structures and properties of molecular compounds.
• Adeninium and cytosinium are biologically relevant purine and pyrimidine derivatives, respectively.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, a salt composed of adeninium, cytosinium, and sulfate.
• To characterize the hydrogen-bonding network formed between the cations and the sulfate dianion.
• To investigate the supramolecular assembly leading to the formation of a three-dimensional crystal structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the precise atomic arrangement.
• Analysis of hydrogen bond distances and angles was performed to identify bonding modes.
• Topological analysis of the hydrogen-bonding network was conducted.

Main Results:

• The crystal structure comprises adeninium (AdH+) and cytosinium (CytH+) cations and sulfate (SO4(2-)) anions.
• Four distinct hydrogen-bonding modes were identified: AdH+⋯AdH+, AdH+⋯CytH+, AdH+⋯SO4(2-), and CytH+⋯SO4(2-).
• Adeninium cations form characteristic R(2)(2)(10) dimers via Hoogsteen face interactions, contributing to 2D cationic ribbons.
• Sulfate anions bridge these ribbons, creating a robust 3D hydrogen-bonding network that stabilizes the crystal structure.

Conclusions:

• The studied compound exhibits a complex three-dimensional hydrogen-bonding network driven by interactions between adeninium, cytosinium, and sulfate ions.
• The identified hydrogen-bonding motifs, particularly the adeninium dimers and the bridging sulfate anions, are key to the overall crystal architecture and stability.
• This detailed structural analysis provides insights into the supramolecular assembly principles governing such ionic systems.