Synthesis and Structure Characterization of Piperazine-1,4-diium Triphosphate

Abstract

[C ₄ N ₂ H ₁₂ ] ₂ HP ₃ O ₁₀ · H ₂ O, a new hydrate organic cation monohydrogeno-triphosphate, has been synthesized and characterized by X-ray diffraction, IR spectroscopy, mass angle spinning (MAS), NMR, and thermal analysis. The title compound crystallizes in a monoclinic unit cell with a = 11.072(5), b = 12.324(2), c = 13.122(5) Å, β = 93.85(5)°, Z = 4, V = 1787(1) Å ³ , and a noncentrosymmetric space group P2 ₁ (no. 4). Crystal structure is determined and refined to R = 0.057 using 4262 independent reflections. The atomic arrangement can be described as a typical layers organization. Layers built by HP ₃ O ₁₀ ⁴⁻ anions and water molecules are parallel to the (a, b) planes. Between these layers the piperazinium cations, which form hydrogen bonds with oxygen atoms of the triphosphate anion, are located.

Keywords:

• Crystal structure
• NMR spectroscopy
• triphosphate
• X-ray diffraction