Raffo Pablo A, Cukiernik Fabio D, Baggio Ricardo F
Departamento de Química Inorgánica, Analítica y Química, Física/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina.
Gerencia de Investigación y Aplicaciones, Centro Atómico Constituyentes, Comisión Nacional de Energía Atómica, Buenos Aires, Argentina.
Acta Crystallogr C Struct Chem. 2015 Feb;71(Pt 2):84-8. doi: 10.1107/S205322961402796X. Epub 2015 Jan 12.
The title three-component cocrystal, C6F3I3·2C5H5NO·H2O, has been prepared as a strong candidate for multiple I...O interactions. Its crystal structure is compared with its 1:1 close relative, C6F3I3·C5H5NO [Aakeröy et al. (2014a). CrystEngComm, 16, 28-31]. The 1,3,5-trifluoro-2,4,6-triiodobenzene and water species both have crystallographic twofold axial symmetry. The main synthon in both structures is the π-π stacking of benzene rings, complemented by a number of O-H...O, C-F...π and, fundamentally, C-I...O interactions. As expected, the latter are among the strongest and more directional interactions of the sort reported in the literature, confirming that pyridine N-oxide is an eager acceptor. On the other hand, the structure presents only two of these contacts per 1,3,5-trifluoro-2,4,6-triiodobenzene molecule instead of the expected three. Possible reasons for this limitation are analyzed.
标题为C6F3I3·2C5H5NO·H2O的三元共晶体已被制备出来，作为多种I...O相互作用的有力候选物。将其晶体结构与其1:1的近亲C6F3I3·C5H5NO进行了比较[Aakeröy等人（2014a）。《晶体工程通讯》，16，28 - 31]。1,3,5 - 三氟 - 2,4,6 - 三碘苯和水分子均具有晶体学二重轴对称性。两种结构中的主要合成子是苯环的π - π堆积，并辅以一些O - H...O、C - F...π以及从根本上来说的C - I...O相互作用。正如预期的那样，后者是文献中报道的最强且更具方向性的相互作用之一，证实了吡啶N - 氧化物是一个积极的受体。另一方面，该结构中每个1,3,5 - 三氟 - 2,4,6 - 三碘苯分子仅呈现出其中两种这样的接触，而不是预期的三种。分析了这种限制的可能原因。
