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Abstract <p>The structure of the isolated 5,6-diaminofurazano[3,4-<i>b</i>]pyrazine molecule is determined by quantum chemical computations and the single crystal X-ray diffraction analysis in the crystal with dimethylformamide (1:1). Structural parameters are obtained for the 5,6-diaminofurazano[3,4-<i>b</i>]pyrazine molecule in both phases. Differences are revealed in the geometries of the free molecule and the molecule in the crystal solvate with dimethylformamide, which are caused by noncovalent interactions of the phases, including intermolecular hydrogen bonds in the solid phase. Bader’s topological analysis of the electron density is performed for the model molecular cluster involving the dimer of 5,6-diaminofurazano[3,4-<i>b</i>]pyrazine with two dimethylformamide molecules.</p>

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5,6-Diaminofurazano[3,4-b]Pyrazine: Structure of the Isolated Molecule and in the Crystal Solvate with Dimethylformamide

  • 期刊论文

  • 发表日期：

    2026年1月1日

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  • I. N. Kolesnikova,
  • I. I. Marochkin,
  • P. Yu. Sharanov,
  • A. D. Shuvaev,
  • S. V. Portnov,
  • L. L. Fershtat,
  • I. F. Shishkov

摘要

Abstract

The structure of the isolated 5,6-diaminofurazano[3,4-b]pyrazine molecule is determined by quantum chemical computations and the single crystal X-ray diffraction analysis in the crystal with dimethylformamide (1:1). Structural parameters are obtained for the 5,6-diaminofurazano[3,4-b]pyrazine molecule in both phases. Differences are revealed in the geometries of the free molecule and the molecule in the crystal solvate with dimethylformamide, which are caused by noncovalent interactions of the phases, including intermolecular hydrogen bonds in the solid phase. Bader’s topological analysis of the electron density is performed for the model molecular cluster involving the dimer of 5,6-diaminofurazano[3,4-b]pyrazine with two dimethylformamide molecules.