Tillmann Jan, Lerner Hans-Wolfram, Sinke Tanja, Bolte Michael
Institut für Anorganische und Analytische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany.
Acta Crystallogr C. 2012 May;68(Pt 5):o204-8. doi: 10.1107/S0108270112016629. Epub 2012 Apr 26.
Molecules of the title compound [systematic name: 2,4,6-(pentafluorophenyl)-1,3,5,2,4,6-trioxatriborinane], C(18)B(3)F(15)O(3), are located on crystallographic twofold rotation axes which run through the boroxine and one of the pentafluorophenyl rings. The boroxine ring (r.m.s. deviation = 0.027 Å) and the pentafluorophenyl rings (r.m.s. deviations = 0.004 and 0.001 Å) are essentially planar. The dihedral angles between the boroxine and the two symmetry-independent benzene rings are 8.64 (10) and 8.74 (12)°. The two benzene rings are mutually coparallel [dihedral angle = 0.80 (11)°]. The packing shows planes of molecules parallel to ( ̅201), with an interplanar spacing of 2.99 Å. Within these planes, all the molecules are oriented in the same direction, whereas in neighbouring planes the direction is inverted. Short B···F contacts of 3.040 (2) and 3.1624 (12) Å occur between planes. The geometric parameters of the boroxine ring in the title compound agree well with those of comparable boroxine structures, while the packing reveals some striking similarities and differences.
标题化合物[系统名称：2,4,6-(五氟苯基)-1,3,5,2,4,6-三氧杂环三硼烷]，C(18)B(3)F(15)O(3)的分子位于穿过硼氧环和其中一个五氟苯环的晶体学二重旋转轴上。硼氧环（均方根偏差 = 0.027 Å）和五氟苯环（均方根偏差 = 0.004和0.001 Å）基本呈平面状。硼氧环与两个独立于对称的苯环之间的二面角分别为8.64 (10)°和8.74 (12)°。两个苯环相互平行[二面角 = 0.80 (11)°]。堆积结构显示分子平面平行于( ̅201)，面间距为2.99 Å。在这些平面内，所有分子都沿相同方向取向，而在相邻平面中方向相反。平面之间存在3.040 (2) Å和3.1624 (12) Å的短B···F接触。标题化合物中硼氧环的几何参数与类似硼氧环结构的参数吻合良好，而堆积结构则显示出一些显著的异同。
