首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of 22′′-bis­(27-di­chloro-9-hy­droxy-9H-fluoren-9-yl)-11′:4′1′′-terphenyl tri­ethyl­amine trisolvate
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Crystal structure of 22′′-bis­(27-di­chloro-9-hy­droxy-9H-fluoren-9-yl)-11′:4′1′′-terphenyl tri­ethyl­amine trisolvate

机译:22-双­(27-二­氯-9-羟基-9H-芴-9-基)-11:41-三苯基三­乙基­胺三溶剂化物的晶体结构

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摘要

In the title solvate, C44H26Cl4O2·3C6H15N, the asymmetric part of the unit cell comprises two halves of the diol mol­ecules, 2,2′′-bis­(2,7-di­chloro-9-hy­droxy-9H-fluoren-9-yl)-1,1′:4′,1′′-terphenyl, and three mol­ecules of tri­ethyl­amine, i. e. the diol mol­ecules are located on crystallographic symmetry centres. Two of the solvent mol­ecules are disordered over two positions [occupancy ratios of 0.567 (3):0.433 (3) and 0.503 (3):0.497 (3)]. In the diol mol­ecules, the outer rings of the 1,1′:4′,1′′-terphenyl elements are twisted with reference to their central arene ring and the mean planes of the fluorenyl moieties are inclined with respect to the terphenyl ring to which they are connected, the latter making dihedral angles of 82.05 (8) and 82.28 (8)°. The presence of two 9-fluoren-9-ol units attached at positions 2 and 2′′ of the terphenyl moiety induces a ‘folded’ geometry which is stabilized by intra­molecular C—H⋯O hydrogen bonds and π–π stacking inter­actions, the latter formed between the fluorenyl units and the central ring of the terphenyl unit [centroid–centroid distances = 3.559 (1) and 3.562 (1) Å]. The crystal is composed of 1:2 complex units, in which the solvent mol­ecules are associated with the diol mol­ecules via O—H⋯N hydrogen bonds, while the remaining solvent mol­ecule is linked to the host by a C—H⋯N hydrogen bond. The given pattern of inter­molecular inter­actions results in formation of chain structures extending along [010].
机译:在标题溶剂化物C44H26Cl4O2·3C6H15N中,晶胞的不对称部分包含两半二醇分子,2,2''-双(2,7-二氯-9-羟基-9H-芴-9-基) -1,1′:4′,1′′-三联苯和三个分子的三乙胺,即e。二醇分子位于晶体对称中心。两种溶剂分子在两个位置上无序[占有率分别为0.5673(3):0.433(3)和0.503(3):0.497(3)]。在二醇分子中,1,1':4',1''-三联苯基元素的外环相对于其中心芳烃环是扭曲的,且芴基部分的平均平面相对于三联苯环倾斜它们连接在一起,后者的二面角为82.05(8)和82.28(8)°。在联苯部分的位置2和2''处连接的两个9-芴-9-ol单元的存在诱导了“折叠”的几何结构,该结构通过分子内C-H⋯O氢键和π-π堆积相互作用得以稳定后者在芴基单元和三联苯单元的中心环之间形成[质心-质心距离= 3.559(1)和3.562(1)Å]。晶体由1:2的复合单元组成,其中溶剂分子通过O-H⋯N氢键与二醇分子缔合,而其余溶剂分子通过C-H⋯N氢键与主体连接。给定的分子间相互作用模式导致形成沿[010]延伸的链结构。

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