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.

Ibon AlkortaJosé ElgueroMaría Ángeles GarcíaConcepción LópezRosa M ClaramuntGabriel A AndradeGlenn P A Yap

Published in: Acta crystallographica. Section C, Crystal structure communications (2013)

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.

Keyphrases

solid state
high resolution
single molecule
density functional theory
molecular docking
molecular dynamics
molecular dynamics simulations
anaerobic digestion
magnetic resonance imaging
magnetic resonance
monte carlo
electron microscopy
contrast enhanced
crystal structure