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

Alkorta Ibon; Elguero Jose<sup>*</sup>; Angeles Garcia Maria; Lopez Concepcion; Claramunt Rosa M; Andrade Gabriel A; Yap Glenn P A

doi:10.1107/S0108270113018969

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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

作者：Alkorta Ibon; Elguero Jose^*; Angeles Garcia Maria; Lopez Concepcion; Claramunt Rosa M; Andrade Gabriel A; Yap Glenn P A

来源：Acta Crystallographica Section C-Structural Chemistry, 2013, 69(9): 972-976.

DOI：10.1107/S0108270113018969

摘要

A low-resolution X-ray molecular structure of the title hydrated salt, [Na(C19H21N6O6)]center dot 2H(2)O, displays scorpionate character and resolves apparent ambiguities between solution and solid-state NMR spectroscopies. The C-13 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.