基于四喹喔啉的空穴剂与苯甲腈之间的超分子复合物的结构特征。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-05-01 DOI:10.1107/S205698902400481X

Roberta Pinalli , Chiara Massera , J. M. Delgado (Editor)

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引用次数: 0

摘要

报告了以四喹喔啉为基础的空穴和 2,8,14,20-etra-hexyl-6,10:12,16:18,22:24,4-O,O'-tetra-kis-(quinoxaline-2,3-di-yl)calix[4]resorcinarene (QxCav) 与苯甲腈之间的超分子复合物的结构特征。通式为 C84H80N8O8-2C7H5N 的复合物在 P 空间群中结晶，不对称单元中有两个独立的分子胚珠，显示出非常相似的几何参数。在每个复合物中，一个苯腈分子胚珠被吞噬在空腔内，而另一个则位于下缘的烷基支链中。宿主和客体主要通过微弱的 C-H⋯π、C-H⋯N 和色散作用发生相互作用。这些相互作用有助于巩固沿晶体学 b 轴方向的超分子链的形成。

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Structural characterization of the supramolecular complex between a tetraquinoxaline-based cavitand and benzonitrile

The 2:1 supramolecular complex between a tetraquinoxaline-based cavitand and benzonitrile as a guest has been studied through X-ray diffraction analysis. One of the benzonitrile molecules in engulfed inside the macrocycle.

The structural characterization is reported of the supramolecular complex between the tetraquinoxaline-based cavitand 2,8,14,20-tetrahexyl-6,10:12,16:18,22:24,4-O,O′-tetrakis(quinoxaline-2,3-diyl)calix[4]resorcinarene (QxCav) with benzonitrile. The complex, of general formula C₈₄H₈₀N₈O₈·2C₇H₅N, crystallizes in the space group P

with two independent molecules in the asymmetric unit, displaying very similar geometrical parameters. For each complex, one of the benzonitrile molecules is engulfed inside the cavity, while the other is located among the alkyl legs at the lower rim. The host and the guests mainly interact through weak C—H⋯π, C—H⋯N and dispersion interactions. These interactions help to consolidate the formation of supramolecular chains running along the crystallographic b-axis direction.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.