5-Amino-1H-pyrazol-2-ium hydrogen succinate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Chemical Physics

Background:

• Understanding the intermolecular forces governing crystal packing is essential for materials science.
• Pyrazolium salts are a class of compounds with diverse applications, necessitating detailed structural analysis.

Purpose of the Study:

• To elucidate the crystal structure of the pyrazolium salt C3H6N3(+)·C4H5O4(-).
• To identify and characterize the hydrogen bonding and other non-covalent interactions present in the crystal lattice.
• To describe the resulting supramolecular architecture.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of hydrogen bonding networks using graph-set theory.
• Identification of weak C-H···O and C-H···π interactions.

Main Results:

• The pyrazolium cation features a planar protonated ring.
• Intra-molecular C-H···O hydrogen bonds were observed within the anion.
• Intermolecular N-H···O and C-H···O hydrogen bonds form R2(2)(8) ring motifs.
• A two-dimensional supramolecular framework parallel to the (10-1) plane was established through various interactions.

Conclusions:

• The crystal structure is stabilized by a combination of classical and weak hydrogen bonds, as well as C-H···π interactions.
• These interactions lead to the formation of a robust 2D supramolecular framework.
• The findings contribute to the understanding of crystal engineering principles for pyrazolium-based materials.