Abstract
Chemical preparation crystal structure and spectroscopic investigations are given for a new organic-cation dihydrogenomonophosphate (C9H11N4) H2PO4 in the solid state. This compound crystallizes in the monoclinic space group P 21 with the following unit cell parameters: a=9.640 (5)Ǻ. b=4.582 (5)Ǻ. c=14.094 (5)Ǻ, β=106.979 (5)°, Z=2, V=595.4 (7)Å3. Crystal structure was solved with a final R=0.054 for 2077 independent reflections. The atomic arrangement can be described as inorganic layers of H2PO4- anions between which are located the organic groups. 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 and carbon signals to the independent crystallographic sites and to the various atoms of the organic groups.
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