IUCr journals

1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone from synchrotron X-ray powder diffraction

Acta Cryst. (2013). C69, 696-703 (http://doi.org/nsm)

[Interactions] C—H⋯π interactions and HOMO of 1,4(FcPh)2Aq.

The crystal structure of 1,4-(FcPh)2Aq [FcPh: 2-(4-ferrocenylphenyl)ethynyl; Aq: anthraquinone] was determined using synchrotron powder diffraction data. A direct-space method using a genetic algorithm was employed for solution. Charge densities by the maximum entropy method were employed for model improvement. The final models were obtained through Rietveld refinements. The planar Aq fragments are stacked alternately forming a one-dimensional column. The FcPh arms lie between the stacks and fill the remaining space, leaving no voids. C—H⋯π interactions between the Ph and Fc fragments mediate packing.

M. Sachiko, E. Nishibori, S. Aoyagi, M. Sakata, M. Takata, M. Kondo, M. Murata, R. Sakamoto and H. Nishihara