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5,5'-二-4-吡啶基-2,2'-(5-叔丁基-间亚苯基)双-(1,3,4-恶二唑)

5,5'-Di-4-pyridyl-2,2'-(5-tert-butyl-m-phenyl-ene)bis-(1,3,4-oxadiazole).

作者信息

Ono Katsuhiko, Tsukamoto Kenichi, Tomura Masaaki

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 15;65(Pt 8):o1873. doi: 10.1107/S1600536809027056.

Abstract

The title compound, C(24)H(20)N(6)O(2), is a novel 1,3,4-oxadiazole derivative which has potential as an electron-transporting material in organic electroluminescent (EL) devices. In the crystal, the mol-ecular framework is almost planar with an r.m.s. deviation of 0.091 (4) Å and it exists in an E form. Intra-molecular C-H⋯O and C-H⋯N hydrogen bonds are observed between the benzene and 1,3,4-oxadiazole rings. The tert-butyl group is disordered over two sites, with occupancy factors of 0.78 (1) and 0.22 (1) for the major and minor orientations, respectively. In the crystal structure, mol-ecules aggregate via C-H⋯N inter-actions, forming mol-ecular tapes along the b axis, which aggregate to form a mol-ecular sheet via C-H⋯N inter-actions.

摘要

标题化合物C(24)H(20)N(6)O(2)是一种新型的1,3,4 - 恶二唑衍生物,在有机电致发光(EL)器件中作为电子传输材料具有潜在应用价值。在晶体中,分子骨架几乎呈平面状,均方根偏差为0.091 (4) Å,且以E型存在。在苯环和1,3,4 - 恶二唑环之间观察到分子内C - H⋯O和C - H⋯N氢键。叔丁基在两个位置上无序,主要和次要取向的占有率因子分别为0.78 (1)和0.22 (1)。在晶体结构中,分子通过C - H⋯N相互作用聚集,沿b轴形成分子带,这些分子带通过C - H⋯N相互作用聚集形成分子层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7545/2977492/c2f6bae9675b/e-65-o1873-fig1.jpg

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