Delgado Rivera Sara M, González Espiet Jean C, Dones Jesús M, Henríquez López Sebastián A, Guadalupe Ana R, Piñero Cruz Dalice M, Montes González Ingrid
Department of Chemistry, University of Puerto Rico at Río Piedras, PO Box 23346, San Juan, PR 00931-3346, Puerto Rico.
Department of Chemistry and the Molecular Sciences Research Center, University of Puerto Rico-Rio Piedras Campus, PO Box 23346, San Juan, 00931-3346, Puerto Rico.
Acta Crystallogr E Crystallogr Commun. 2020 Jul 31;76(Pt 8):1403-1406. doi: 10.1107/S2056989020010336. eCollection 2020 Aug 1.
The title ferrocene derivative, [Fe(CH)(CNO)], including an alkyne bonded to a -nitro-phenyl substituent, which was synthesized from a copper-free Sonogashira cross-coupling reaction between ethynylferrocene and 4-bromo-1-nitro-benzene, crystallizes in the 2/ space group. In the ferrocene unit, the penta-dienyl (Cps) rings are in an eclipsed conformation. The angle of rotation between the substituted cyclo-penta-dienyl ring and the -nitro-phenyl group is 6.19 (10)°, yielding a quasi-linear extension of the ferrocenyl substitution. Important inter-molecular inter-actions arise from π-π stacking between the Cp rings and the -nitro-phenyl, from corners of the Cp rings that are perpendicularly aligned, and between the O atoms from the nitro substituent and carbons at the corners of the Cp rings, propagating along all three crystallographic axes.
标题二茂铁衍生物[Fe(CH)(CNO)]，包含一个与对硝基苯基取代基相连的炔烃，它是通过乙炔基二茂铁与4-溴-1-硝基苯之间的无铜Sonogashira交叉偶联反应合成的，其晶体属于2/空间群。在二茂铁单元中，戊二烯基（Cps）环呈重叠构象。取代的环戊二烯基环与对硝基苯基之间的旋转角为6.19 (10)°，形成了二茂铁基取代的准线性延伸。重要的分子间相互作用源于Cp环与对硝基苯基之间的π-π堆积，来自垂直排列的Cp环的角部，以及硝基取代基的O原子与Cp环角部的碳原子之间的相互作用，沿所有三个结晶轴传播。
