首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >369161922-Hexaaza­tricyclo­22.2.2.21114­triaconta-1(27)11 (30)1214(29)24(28)25-hexa­ene hexa­kis(p-toluene­sulfonate) dihydrate
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369161922-Hexaaza­tricyclo­22.2.2.21114­triaconta-1(27)11 (30)1214(29)24(28)25-hexa­ene hexa­kis(p-toluene­sulfonate) dihydrate

机译:369161922-六氮杂三环22.2.2.21114 triaconta-1(27)11(30)1214(29)24(28)25-己烯六(p -甲苯磺酸盐)二水合物

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摘要

In the title compound, C24H44N6 6+·6C7H7O3S·2H2O, the macrocycle crystallizes in its hexa­protonated form, accompanied by six p-toluene­sulfonate ions and two water mol­ecules, and lies on an inversion center. The three independent p-toluene­sulfonate anions and their inversion equivalents at (1 − x, 1 − y, 1 − z) are linked to the macrocyclic cation through N—H⋯O hydrogen bonds. Of these, two p-toluene­sulfonate ions are located on opposite sides of the macrocyclic plane and are linked to bridgehead N atoms via N—H⋯O hydrogen bonds. The remaining four p-toluene­sulfonate ions bridge two adjacent macrocyclic cationic units through N—H⋯O hydrogen bonding involving other N atoms, forming a chain along the a axis. The water mol­ecules, which could not be located and may be disordered, do not inter­act with the macrocycle; however, they form hydrogen bonds with anions.
机译:在标题化合物C24H44N6 6 + ·6C7H7O3S -·2H2O中,大环化合物以六质子化形式结晶,伴有六个对甲苯磺酸根离子和两个水分子,并位于在反演中心。三种独立的对甲苯磺酸盐阴离子及其在(1-x,1-y,1-z)处的反演当量通过N-H⋯O氢键与大环阳离子连接。其中,两个对甲苯磺酸盐离子位于大环平面的相对侧,并通过N-H = O氢键与桥头N原子连接。其余四个对甲苯磺酸盐离子通过涉及其他N个原子的N-H = O氢键桥接两个相邻的大环阳离子单元,沿a轴形成一条链。无法定位并可能无序的水分子不会与大环发生相互作用。但是,它们与阴离子形成氢键。

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