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Abstract <p>A new β-polymorph of hydrazinium salt of [1,2,3]triazolo[4,5-<i>c</i>][1,2,5]oxodiazol-5-oxide is obtained and characterized by single crystal X-ray diffraction. The new form crystallizes in chiral space group <i>P</i>1, as well as the previously described α-polymorph (<i>P</i>2<sub>1</sub>). The analysis of crystal packings of polymorphs reveals that they have both cation-anion, anion-anion, and cation-cation contacts. Both forms contain identical <i>H</i>-bonded supramolecular synthons: the <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10947_2025_2999_Article_IEq1.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="40" /> </InlineMediaObject> <EquationSource Format="TEX">\(\text{R}_{2}^{2}(7)\)</EquationSource> </InlineEquation> cation-anion associate and infinite chains of hydrazinium cations formed by translation symmetry. The analysis of the Cambridge Crystallography Data Center shows that similar cationic chains occur in 29% of structures of hydrazinium salts, which indicates their abundance. Explanation is proposed for the crystallization of both polymorphs in non-centrosymmetric space groups, which is based on a combination of 1D and 2D non-centrosymmetric supramolecular synthons: chains and layers. The cohesion energies of polymorphs calculated by the quantum chemical simulation of crystals differ by 0.6&#xa0;kcal/mol.</p>

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Non-Centrosymmetric Polymorphs of Hydrazinium 4H-[1,2,3]Triazolo[4,5-c][1,2,5]Oxodiazol-5-Oxide Salt

  • 期刊论文

  • 发表日期：

    2025年3月28日

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  • I. V. Fedyanin,
  • S. P. Balabanova,
  • A. A. Voronin

摘要

Abstract

A new β-polymorph of hydrazinium salt of [1,2,3]triazolo[4,5-c][1,2,5]oxodiazol-5-oxide is obtained and characterized by single crystal X-ray diffraction. The new form crystallizes in chiral space group P1, as well as the previously described α-polymorph (P21). The analysis of crystal packings of polymorphs reveals that they have both cation-anion, anion-anion, and cation-cation contacts. Both forms contain identical H-bonded supramolecular synthons: the \(\text{R}_{2}^{2}(7)\) cation-anion associate and infinite chains of hydrazinium cations formed by translation symmetry. The analysis of the Cambridge Crystallography Data Center shows that similar cationic chains occur in 29% of structures of hydrazinium salts, which indicates their abundance. Explanation is proposed for the crystallization of both polymorphs in non-centrosymmetric space groups, which is based on a combination of 1D and 2D non-centrosymmetric supramolecular synthons: chains and layers. The cohesion energies of polymorphs calculated by the quantum chemical simulation of crystals differ by 0.6 kcal/mol.