title: 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.
abstract: 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 (13)C 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.
authors.affiliation: Instituto de Química Médica (CSIC), Juan de la Cierva 3, E-28006 Madrid, Spain.
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero
authors.forename: María Ángeles
authors.initials: MÁ
authors.lastname: García
authors.forename: Concepción
authors.initials: C
authors.lastname: López
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Claramunt
authors.forename: Gabriel A
authors.initials: GA
authors.lastname: Andrade
authors.forename: Glenn P A
authors.initials: GP
authors.lastname: Yap
keywords: NMR; crystal structure; scorpionate chelating effect; scorpionates; tris(pyrazol-1-yl)methane