Synthesis and crystal structure of a new adduct of dihydrogenphosphate phosphoric acid monohydrate with 8-aminoquinolinium (8-NH2C9H6NH)2(H2PO4)2H3PO4⋅H2O

The synthesis and structure of a new adduct with formula: (8-NH2C9H6NH)2(H2PO4)2H3PO4⋅H2O is reported. It crystallizes with triclinic unit cell. The following unit cell parameters were found: a=9.371(2)a=9.371(2), b=11.442(2)b=11.442(2), c=13.340(2) Åc=13.340(2) Å, α=96.78(6)°α=96.78(6)°, β=97.34(5)°β=97.34(5)°, γ=113.90(3)°γ=113.90(3)°, V=1273.7(6) Å3V=1273.7(6) Å3 and ρcal.=1.565 gcm−3. Crystal structure was solved with a final R=0.041R=0.041 for 3982 independent reflections. The space group is P-1 and Z=2Z=2. The atomic arrangement can be described as wide pseudo-hexagonal channels including the organic entities. Solid-state 13C and 31P MAS-NMR spectroscopies are in agreement with the X-ray structure. Ab initio calculations allow the attribution of the phosphorous signals to the three independent crystallographic sites.

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