Summary
The crystal structure of the title compound has been determined from single-crystal x-ray diffraction data. The crystals are tetragonal, space group P42212, withz=2 in a unit cell of dimensionsa=b=9.575(2),c=16.135(5) Å. The structure was solved by the usual Patterson and Fourier techniques, and was refined by least-squares analysis to an R value of 0.057 for 545 observed reflexions. Two mepirizole molecules are arranged in a flattened tetrahedral manner (average Cu-N, 1.974 Å) around Cu, and coordinated through N atoms. The dihedral angle between N-Cu-N planes of the two ligands is 53.6+°. This geometry seems to result from steric interaction between the ligands.
The e.s.r. spectrum is axial (g∥ ≫ g⊥ > 2.0). A study of the maximum d-d transition as a function of CuN4 chromophore distortion from Td symmetry is reported.
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4-Methoxy-2-(5-methoxy-3-methyl-pyrazol-1-yl) -6-methylpyrimidine.
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Molla, M.C., Garcia, J., Borras, J. et al. Crystal structure and electronic properties of bis(mepirizole) copper(II) perchlorate. Correlation between the electronic spectrum and CuN4 chromophore distortion from tetrahedral symmetry. Transition Met Chem 10, 460–463 (1985). https://doi.org/10.1007/BF00620709
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DOI: https://doi.org/10.1007/BF00620709