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Crystal structure of (Z)-1-(ferrocenylethyn-yl)-10-(phenyl-imino)-anthracen-9(10H)-one from synchrotron X-ray powder diffraction.

Nishibori E, Aoyagi S, Sakata M, Sakamoto R, Nishihara H - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: In the title compound, [Fe(C5H5)(C27H16NO)], designed and synthesized to explore a new electron-donor (D) and -acceptor (A) conjugated complex, the two cyclo-penta-dienyl rings adopt an eclipsed conformation.The anthracene tricycle is distorted towards a butterfly conformation and the mean planes of the outer benzene rings are inclined each to other at 22.7 (3)°.Weak inter-molecular C-H⋯π inter-actions link further these dimers into one-dimensional columns along the b axis, with the ferrocenylethynyl arms arranged between the stacks to fill the voids.

View Article: PubMed Central - HTML - PubMed

Affiliation: Division of Physics, Faculty of Pure and Applied Sciences, Center for Integrated Research in Fundamental Science and Engineering, Tsukuba Research Center for Interdisciplinary Materials Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan.

ABSTRACT
In the title compound, [Fe(C5H5)(C27H16NO)], designed and synthesized to explore a new electron-donor (D) and -acceptor (A) conjugated complex, the two cyclo-penta-dienyl rings adopt an eclipsed conformation. The anthracene tricycle is distorted towards a butterfly conformation and the mean planes of the outer benzene rings are inclined each to other at 22.7 (3)°. In the crystal, mol-ecules are paired into inversion dimers via π-π inter-actions. Weak inter-molecular C-H⋯π inter-actions link further these dimers into one-dimensional columns along the b axis, with the ferrocenylethynyl arms arranged between the stacks to fill the voids.

No MeSH data available.


Related in: MedlinePlus

The fitting results of the final Rietveld refinement. The experimental profile is indicated by red crosses. The calculated profile is shown as a solid blue line, and the cyan line indicates the calculated background. The difference profile is shown as the bottom solid green line. The vertical black bars correspond to the calculated positions of the Bragg peaks.
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fig3: The fitting results of the final Rietveld refinement. The experimental profile is indicated by red crosses. The calculated profile is shown as a solid blue line, and the cyan line indicates the calculated background. The difference profile is shown as the bottom solid green line. The vertical black bars correspond to the calculated positions of the Bragg peaks.

Mentions: The lattice constants were refined by the Le Bail method using the program SP (Nishibori et al., 2007 ▶). The crystal structure was determined from powder diffraction data using a direct-space method with a genetic algorithm (Harris et al., 1998 ▶; Nishibori et al., 2008 ▶). The mol­ecular structure model for GA was constructed using similar structures, 1,4-Fc2Aq, 1,5-Fc2Aq, and 1,8-Fc2Aq (Kondo et al., 2006 ▶, Murata et al., 2001 ▶). The chemically equivalent distances were equal in the model. GA analysis using the P21/n space group was performed. A solution was obtained. The rigid-body Rietveld refinement was initially carried out using the program SP. Restraint Rietveld analysis was employed for the final refinement, with chemically equivalent distances being equal. Displacement parameters were refined as isotropic. Four common Uiso parameters were refined for several groups of C atoms in the Aq fragment: C1–C14, phenyl ring C19–C24, and CP rings C25–C29 and C30–C34. One common Uiso parameter was also refined for carbon atoms at the D–A junction (C17 and C18). Uiso for H atoms connected to the Aq and Ph parts were fixed at 0.05 Å2. Uiso for H atoms connected to the C25–C29 and C30–C34 CP rings were fixed at 0.09 Å2 and 0.04 Å2, respectively. A split-type pseudo-Voigt profile function (Toraya, 1990 ▶) was used with strain broadening (Stephens, 1999 ▶). Results of the Rietveld refinements are shown in Fig. 3 ▶. Crystal data, data collection and structure refinement details are summarized in Table 3 ▶.


Crystal structure of (Z)-1-(ferrocenylethyn-yl)-10-(phenyl-imino)-anthracen-9(10H)-one from synchrotron X-ray powder diffraction.

Nishibori E, Aoyagi S, Sakata M, Sakamoto R, Nishihara H - Acta Crystallogr Sect E Struct Rep Online (2014)

The fitting results of the final Rietveld refinement. The experimental profile is indicated by red crosses. The calculated profile is shown as a solid blue line, and the cyan line indicates the calculated background. The difference profile is shown as the bottom solid green line. The vertical black bars correspond to the calculated positions of the Bragg peaks.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257377&req=5

fig3: The fitting results of the final Rietveld refinement. The experimental profile is indicated by red crosses. The calculated profile is shown as a solid blue line, and the cyan line indicates the calculated background. The difference profile is shown as the bottom solid green line. The vertical black bars correspond to the calculated positions of the Bragg peaks.
Mentions: The lattice constants were refined by the Le Bail method using the program SP (Nishibori et al., 2007 ▶). The crystal structure was determined from powder diffraction data using a direct-space method with a genetic algorithm (Harris et al., 1998 ▶; Nishibori et al., 2008 ▶). The mol­ecular structure model for GA was constructed using similar structures, 1,4-Fc2Aq, 1,5-Fc2Aq, and 1,8-Fc2Aq (Kondo et al., 2006 ▶, Murata et al., 2001 ▶). The chemically equivalent distances were equal in the model. GA analysis using the P21/n space group was performed. A solution was obtained. The rigid-body Rietveld refinement was initially carried out using the program SP. Restraint Rietveld analysis was employed for the final refinement, with chemically equivalent distances being equal. Displacement parameters were refined as isotropic. Four common Uiso parameters were refined for several groups of C atoms in the Aq fragment: C1–C14, phenyl ring C19–C24, and CP rings C25–C29 and C30–C34. One common Uiso parameter was also refined for carbon atoms at the D–A junction (C17 and C18). Uiso for H atoms connected to the Aq and Ph parts were fixed at 0.05 Å2. Uiso for H atoms connected to the C25–C29 and C30–C34 CP rings were fixed at 0.09 Å2 and 0.04 Å2, respectively. A split-type pseudo-Voigt profile function (Toraya, 1990 ▶) was used with strain broadening (Stephens, 1999 ▶). Results of the Rietveld refinements are shown in Fig. 3 ▶. Crystal data, data collection and structure refinement details are summarized in Table 3 ▶.

Bottom Line: In the title compound, [Fe(C5H5)(C27H16NO)], designed and synthesized to explore a new electron-donor (D) and -acceptor (A) conjugated complex, the two cyclo-penta-dienyl rings adopt an eclipsed conformation.The anthracene tricycle is distorted towards a butterfly conformation and the mean planes of the outer benzene rings are inclined each to other at 22.7 (3)°.Weak inter-molecular C-H⋯π inter-actions link further these dimers into one-dimensional columns along the b axis, with the ferrocenylethynyl arms arranged between the stacks to fill the voids.

View Article: PubMed Central - HTML - PubMed

Affiliation: Division of Physics, Faculty of Pure and Applied Sciences, Center for Integrated Research in Fundamental Science and Engineering, Tsukuba Research Center for Interdisciplinary Materials Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan.

ABSTRACT
In the title compound, [Fe(C5H5)(C27H16NO)], designed and synthesized to explore a new electron-donor (D) and -acceptor (A) conjugated complex, the two cyclo-penta-dienyl rings adopt an eclipsed conformation. The anthracene tricycle is distorted towards a butterfly conformation and the mean planes of the outer benzene rings are inclined each to other at 22.7 (3)°. In the crystal, mol-ecules are paired into inversion dimers via π-π inter-actions. Weak inter-molecular C-H⋯π inter-actions link further these dimers into one-dimensional columns along the b axis, with the ferrocenylethynyl arms arranged between the stacks to fill the voids.

No MeSH data available.


Related in: MedlinePlus