Acta Cryst. C69, 972–976 (2013)

DOI: 10.1107/S0108270113018969

A tris(pyrazol-1-yl)methane bearing carboxylic acid groups at position 4: {1-[bis(4-carboxy-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylato}sodium dihydrate

 A low-resolution X-ray molecular structure of the title hydrated salt, Na(C19H21N6O6)]·2H2O, displays scorpionate character and resolves apparent ambiguities between solution and solid-state NMR spectroscopies. The 13C NMR CPMAS spectrum is consistent with this structure showing some splittings, which have been rationalized using GIAO/B3LYP/6-311++G(d,p) theoretical calculations.