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Crystal and electronic structure of heteromolecular complexes of 3,6-bis(3,5-dymethylpyrazole-1-yl)-1,2,4,5-tetrazine with azoles

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Abstract

X-ray crystallography is used to investigate heteromolecular crystals of 3,6-bis(3,5-dimethylpyrazole-1-yl)-1,2,4,5-tetrazine with NH-donating azole derivatives. The effect is studied of the structure of azole on molecular packing in the crystal and the characteristics of covalent bonds in the molecule of 3,6-disubstituted tetrazine. The distribution of electron density critical points inside crystal cells is analyzed to identify and quantitatively describe the intermolecular interactions underlying the formation of lateral and stacking motifs.

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Authors and Affiliations

  1. I. Ya. Postovskii Institute of Organic Synthesis, Ural Division, Russian Academy of Sciences, Yekaterinburg, Russia

    P. A. Slepukhin & E. S. Salmina

  2. Pharmacy Department, Chelyabinsk State Medical Academy, Chelyabinsk, Russia

    V. A. Potemkin & M. A. Grishina

Authors
  1. P. A. Slepukhin
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  2. E. S. Salmina
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  3. V. A. Potemkin
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  4. M. A. Grishina
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Original Russian Text © 2013 P. A. Slepukhin, E. S. Salmina, V. A. Potemkin, M. A. Grishina

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Translated from Zhurnal Strukturnoi Khimii, Vol. 54, No. 6, pp. 1060–1070, November–December, 2013.

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Slepukhin, P.A., Salmina, E.S., Potemkin, V.A. et al. Crystal and electronic structure of heteromolecular complexes of 3,6-bis(3,5-dymethylpyrazole-1-yl)-1,2,4,5-tetrazine with azoles. J Struct Chem 54, 1091–1100 (2013). https://doi.org/10.1134/S0022476613060139

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  • DOI: https://doi.org/10.1134/S0022476613060139

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