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Crystal structure of 3-methoxybenzanthrone from X-ray powder diffraction

Published online by Cambridge University Press:  10 January 2013

A. V. Yatsenko ,
V. V. Chernyshev ,
S. G. Zhukov ,
E. J. Sonneveld  and
H. Schenk
A. V. Yatsenko
Affiliation:
General Chemistry Faculty, Department of Chemistry, Moscow State University, 119899 Moscow, Russia
V. V. Chernyshev
Affiliation:
General Chemistry Faculty, Department of Chemistry, Moscow State University, 119899 Moscow, Russia
S. G. Zhukov
Affiliation:
General Chemistry Faculty, Department of Chemistry, Moscow State University, 119899 Moscow, Russia
E. J. Sonneveld
Affiliation:
Laboratory for Crystallography, Institute for Molecular Studies, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands
H. Schenk
Affiliation:
Laboratory for Crystallography, Institute for Molecular Studies, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands
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Abstract

In the framework of the study of the relationship between crystal packing of solid dyes and their visible reflectance spectra, the crystal structure of 3-methoxy-7H-benz[de]anthracen-7-one (Disperse Yellow 13, C18H12O2) has been determined using a combined set of Bragg–Brentano diffractometer and Guinier–Johannson photographic data with the grid search procedure. Parameters of the orthorhombic cell (P212121, No.19, Z=4) at 295 K are a=15.265(9) Å, b=20.524(9) Å, c=3.990(2) Å. Rietveld refinement gave Rp=0.085, Rb=0.135. The molecules form stacks along [001] with an interplanar spacing of 3.46 Å.

Keywords

structure determinationRietveld refinementX-ray diffraction
Type
Research Article
Information
Powder Diffraction , Volume 14 , Issue 2 , June 1999 , pp. 133 - 135
Copyright
Copyright © Cambridge University Press 1999

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References

Ahtee, M., Nurmela, M., Suortti, P., and Järvinen, M. (1989). “Correction for preferred orientation in Rietveld refinement,” J. Appl. Crystallogr. 22, 261–268.CrossRefGoogle Scholar
Bentley, P., McKellar, J. F., and Phillips, G. O. (1974). “The photochemistry of benz[de]anthracen-7-ones. Part I. Electronic absorption and emission spectroscopy,” J. Chem. Soc., Perkin Trans. 2, 523–526.CrossRefGoogle Scholar
Chernyshev, V. V.and Schenk, H. (1998). “A grid search procedure of positioning a known molecule in an unknown crystal structure with the use of powder diffraction data,” Z. Kristallogr. 213, 1–3.CrossRefGoogle Scholar
Dollase, W. A. (1986). “Correction of intensities for preferred orientation in powder diffractometry: Application of the March model,” J. Appl. Crystallogr. 19, 267–272.CrossRefGoogle Scholar
International Tables for X-ray Crystallography (1995). Vol. C. (Kluwer Academic, Dordrecht), pp. 60–61.Google Scholar
Stewart, J. J. P. (1993). “MOPAC7.2,“ QCPE Program No. 455.Google Scholar
Tafeenko, V. A., Solodar, S. L., and Medvedev, S. V. (1988). “X-ray structural study of 2-acetylaminophenalenone and benzanthrone,” Zh. Obshch. Khim. 58, 2600–2605.Google Scholar
Toraya, H. (1986). “Whole-powder-pattern fitting without reference to a structural model: application to X-ray powder diffractometer data,” J. Appl. Crystallogr. 19, 440–447.CrossRefGoogle Scholar
Young, R. A.and Wiles, D. B. (1982). “Profile shape functions in Rietveld refinements,” J. Appl. Crystallogr. 15, 430–438.Google Scholar
Zlokazov, V. B. (1995). “AUTOX—A program for autoindexing reflections from multiphase polycrystals,” Comput. Phys. Commun. 85, 414–422.Google Scholar
Zlokazov, V. B.and Chernyshev, V. V. (1992). “MRIA—A program for a full profile analysis of powder multiphase neutron-diffraction time-of-flight (direct and Fourier) spectra,” J. Appl. Crystallogr. 25, 447–451.Google Scholar