Ponjan Nutcha, Aroonchat Purita, Chainok Kittipong
Materials and Textile Technology, Faculty of Science and Technology, Thammasat University, Khlong Luang, Pathum Thani, 12121, Thailand.
Science Classroom in University-Affiliated School Projects (SCiUS), Suankularb, Wittayalai Rangsit School, Muang, Pathum Thani 12120, Thailand.
Acta Crystallogr E Crystallogr Commun. 2020 Jan 7;76(Pt 2):137-140. doi: 10.1107/S2056989019017304. eCollection 2020 Feb 1.
The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, CHN ·CHO (), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O-H⋯O hydrogen bonds into chains running parallel to [100]. In turn, the anionic chains are linked through the 1,2,4-triazolium cations by charge-assisted N-H⋯O hydrogen bonds into sheets aligned parallel to (01). The sheets are further stacked through π-π inter-actions between the 1,2,4-triazolium rings [centroid-to-centroid distance = 3.642 (3) Å, normal distance = 3.225 (3) Å, slippage 1.691 Å], resulting in the formation of a three-dimensional supra-molecular network. Hirshfeld surface analysis of the title salt suggests that the most significant contributions to the crystal packing are by H⋯O/O⋯H and H⋯N/N⋯H contacts involving the hydrogen bonds.
标题为1,2,4 - 三唑氢草酸盐（CHN·CHO）的1:1盐的不对称单元包含一个1,2,4 - 三唑阳离子和一个草酸氢根阴离子。在晶体中，草酸氢根阴离子通过O - H⋯O氢键连接成平行于[100]的链。反过来，阴离子链通过电荷辅助的N - H⋯O氢键与1,2,4 - 三唑阳离子相连，形成平行于(01)排列的片层。这些片层通过1,2,4 - 三唑环之间的π - π相互作用进一步堆积[质心到质心距离 = 3.642 (3) Å，法线距离 = 3.225 (3) Å，滑移1.691 Å]，从而形成三维超分子网络。对该标题盐的 Hirshfeld 表面分析表明，对晶体堆积贡献最大的是涉及氢键的H⋯O/O⋯H和H⋯N/N⋯H接触。
