首页> 外文OA文献 >Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octa­hydro-1,4,7,10,13-benzopenta­oxacyclo­penta­decin-15-yl)urea]bis­(azido­sodium) chloro­form disolvate
【2h】

Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octa­hydro-1,4,7,10,13-benzopenta­oxacyclo­penta­decin-15-yl)urea]bis­(azido­sodium) chloro­form disolvate

机译:Bis [μ-1-hexyl-3-(2,3,5,6,8,9,11,12-八氢-1,4,7,10,13-苯并五氧杂环戊环素-15-基)尿素] bis(叠氮钠氯仿去溶剂化

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摘要

In the title compound, [Na2(N3)2(C21H34N2O6)2]·2CHCl3, the sodium cation is hepta­coordinated by five O atoms of the crown ether unit of the 1-hexyl-3-(2,3,5,6,8,9,11,12-octa­hydro-1,4,7,10,13-benzopenta­oxacyclo­penta­decin-15-yl)urea (L) ligand, the O atom of the urea group of the second, symmetry-related L ligand, and one N atom of the azide anion. The experimentally determined distance 2.472 (2) Å between the terminal azide N atom and the sodium cation is substanti­ally longer than that predicted from density functional theory (DFT) calculations (2.263 Å). The crown ethers complexing the sodium cation are related by an inversion centre and form dimers. The urea groups of the two L ligands are connected in a head-to-tail fashion by classical N—H⋯N hydrogen-bonding inter­actions and form a ribbon-like structure parallel to the b axis. Parallel ribbons are weakly linked through C—H⋯N, C—H⋯O and C—H⋯π inter­actions.
机译:在标题化合物[Na2(N3)2(C21H34N2O6)2]·2CHCl3中,钠阳离子由1-己基-3-(2,3,5,6,)的冠醚单元的五个O原子七配位, 8,9,11,12-八氢-1,4,7,10,13-苯并五氧杂环戊环素-15-基)脲(L)配体,第二个与对称相关的L配体的脲基的O原子和叠氮化物阴离子的一个N原子。实验确定的叠氮化物N原子与钠阳离子之间的距离2.472(2)Å基本上比根据密度泛函理论(DFT)计算所预测的距离(2.263Å)长。络合钠阳离子的冠醚通过一个反转中心相连并形成二聚体。两个L配体的脲基团通过经典的N-H hydrogenN氢键相互作用从头到尾地连接,并形成平行于b轴的带状结构。平行碳带通过CHN,CHO和CHHπ相互作用弱连接。

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