A new adduct 4-benzyl piperidinium dihydrogenphosphate monophosphoric acid [C 12 H 16 NH 2 ] 2 (H 2 PO 4 ) 2 H 3 PO 4 , has been prepared and analyzed by X-ray diffraction. This adduct compound cristallizes in the monoclinic system, with the acentric space group P2 1 and the following unit-cell parameters: a = 13.103(3), b = 8.737(4), c = 13.620(3) Å, β = 92.38(2)°, Z = 2, and V = 1557.8(7) Å[Citation3]. The crystal structure has been solved and refined to R = 0.059 and R(w) = 0.069 using 3306 independent reflections. Its structure can be described as inorganic layers of H 3 PO 4 and H 2 PO 4 − entities separated by organic molecules. In this atomic arrangement, H-bonds between the different species play an important role in the tridimensionnel network cohesion. Solid-state13C and 31 P MAS NMR spectroscopies are in agreement with the X-ray structure. Ab initio calculations allow the attribution of phosphorus and carbon signals to the independent crystallographic sites and to the various atoms of the organic groups.
Phosphorus, Sulfur, and Silicon and the Related Elements
Volume 181, 2006 - Issue 1
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