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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Hydrazinium 2-amino-4-nitro­benzoate dihydrate: crystal structure and Hirshfeld surface analysis
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Hydrazinium 2-amino-4-nitro­benzoate dihydrate: crystal structure and Hirshfeld surface analysis

机译：2-氨基-4-硝基苯甲酸二水合物：晶体结构和Hirshfeld表面分析

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摘要

In the anion of the title salt hydrate, H5N2+·C7H5N2O4−·2H2O, the carboxyl­ate and nitro groups lie out of the plane of the benzene ring to which they are bound [dihedral angles = 18.80 (10) and 8.04 (9)°, respectively], and as these groups are conrotatory, the dihedral angle between them is 26.73 (15)°. An intra­molecular amino-N—H⋯O(carboxyl­ate) hydrogen bond is noted. The main feature of the crystal packing is the formation of a supra­molecular chain along the b axis, with a zigzag topology, sustained by charge-assisted water-O—H⋯O(carboxyl­ate) hydrogen bonds and comprising alternating twelve-membered {⋯OCO⋯HOH}2 and eight-membered {⋯O⋯HOH}2 synthons. Each ammonium-N—H atom forms a charge-assisted hydrogen bond to a water mol­ecule and, in addition, one of these forms a hydrogen bond with a nitro-O atom. The amine-N—H atoms form hydrogen bonds to carboxyl­ate-O and water-O atoms, and the amine N atom accepts a hydrogen bond from an amino-H atom. The hydrogen bonds lead to a three-dimensional architecture. An analysis of the Hirshfeld surface highlights the major contribution of O⋯H/H⋯O hydrogen bonding to the overall surface, i.e. 46.8%, compared with H⋯H contacts (32.4%).
机译：在标题盐水合物H5N2 +·C7H5N2O4-·2H2O的阴离子中，羧酸盐和硝基位于与它们结合的苯环平面之外[二面角= 18.80（10）和8.04（9）°，且由于这些基团是可旋转的，因此它们之间的二面角为26.73（15）°。注意到分子内的氨基-NH ＝ O（羧酸根）氢键。晶体堆积的主要特征是沿b轴形成一个具有锯齿形拓扑的超分子链，并由电荷辅助的水-O-H⋯O（羧酸酯）氢键维持，并包含交替的十二元{⋯OCO ⋯HOH} 2和八元{⋯O⋯HOH} 2合成子。每个铵-NH原子形成与水分子的电荷辅助氢键，此外，其中之一与硝基-O原子形成氢键。胺-NH原子形成与羧酸根-O和水-O原子的氢键，并且胺N原子接受来自氨基-H原子的氢键。氢键导致三维结构。对Hirshfeld表面的分析表明，与H⋯H接触（32.4％）相比，O⋯H / H⋯O氢键对整个表面的主要贡献为46.8％。

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