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

摘要

A low-resolution X-ray molecular structure of the title hydrated salt, [Na(C19H21N6O6)]·2H 2O, 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. © 2013 International Union of Crystallography.