首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 13-cyclo­hexa­nebis(methyl­ammonium): 3-(aza­niumylmeth­yl)cyclo­hex­ylmethanaminium dinitrate
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Crystal structure Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 13-cyclo­hexa­nebis(methyl­ammonium): 3-(aza­niumylmeth­yl)cyclo­hex­ylmethanaminium dinitrate

机译:第一种含13-环­己二双(甲基­)的氧阴离子盐的晶体结构Hirshfeld表面分析和能量构架计算:3-(氮杂­基甲基­基)环­己基二硝酸二甲基铵

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摘要

The title salt, C8H20N2 2+·2NO3 , was obtained by a reaction between 1,3-cyclohexa­nebis(methyl­amine) and nitric acid. The cyclo­hexane ring of the organic cation is in a chair conformation with the methyl­ammonium substituents in the equatorial positions and the two terminal ammonium groups in a trans conformation. In the crystal, mixed cation–anion layers lying parallel to the (010) plane are formed through N—H⋯O hydrogen-bonding inter­actions; these layers are formed by infinite undulating chains running parallel to the [001] direction. The overall inter­molecular inter­actions involved in the structure were qu­anti­fied and fully described by Hirshfeld surface analysis. In addition, energy-framework calculations were used to analyse and visualize the three-dimensional topology of the crystal packing. The electrostatic energy framework is dominant over the dispersion energy framework.
机译:通过1,3-环己基双(甲基­胺)与硝酸反应,获得标题盐C8H20N2 2 + ·2NO3 -。有机阳离子的环­己烷环为椅子构型,在赤道位置具有甲基­铵取代基,在反式构型中具有两个末端铵基。在晶体中,平行于(010)平面的混合阳离子-阴离子层是通过N-H⋯O氢键相互作用形成的。这些层由平行于[001]方向延伸的无限起伏链形成。通过Hirshfeld表面分析对结构中涉及的整体分子间相互作用进行了定量和充分描述。另外,能量框架计算被用来分析和可视化晶体堆积的三维拓扑。静电能构架优于分散能构架。

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