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

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

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

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Sachiko, Maki Nishibori, Eiji Aoyagi, Shinobu Sakata, Makoto Takata, Masaki Kondo, Mio Murata, Masaki Sakamoto, Ryota Nishihara, Hiroshi
Description	Country affiliation: Japan Author Affiliation: Sachiko M ( RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148, Japan.)
Abstract	The title compound, [Fe $_{2}(C$ $_{5}H$ $_{5})$ $_{2}(C$ $_{40}H$ $_{22}O$ $_{2})]$ or 1,4-(FcPh) $_{2}Aq$ [where FcPh is 2-(4-ferrocenylphenyl)ethynyl and Aq is anthraquinone], was synthesized in an attempt to obtain a new solvent-incorporating porous material with a large void space. Thermodynamic data for 1,4-(FcPh) $_{2}Aq$ show a phase transition at approximately 430 K. The crystal structure of solvent-free 1,4-(FcPh) $_{2}Aq$ was determined at temperatures of 90, 300 and 500 K using synchrotron powder diffraction data. A direct-space method using a genetic algorithm was employed for structure solution. Charge densities calculated from observed structure factors by the maximum entropy method were employed for model improvement. The final models were obtained through multistage Rietveld refinements. In both phases, the structures of which differ only subtly, the planar Aq fragments are stacked alternately in opposite orientations, forming a one-dimensional column. The FcPh arms lie between the stacks and fill the remaining space, leaving no voids. C-H interactions between the Ph and Fc fragments mediate crystal packing and stabilization.
File Format	HTM / HTML
e-ISSN	20532296
Journal	Acta Crystallographica Section C Crystal Structure Communications
Issue Number	Pt 7
Volume Number	69
Language	English
Publisher	IUCr/Wiley
Publisher Date	2013-07-01
Publisher Place	United States
Access Restriction	Open
Subject Keyword	Discipline Analytical Chemistry Discipline Crystallography
Content Type	Text
Resource Type	Article

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