Acta Crystallographica Section B

Structural Science

Volume 63, Part 5 (October 2007)

research papers

Acta Cryst. (2007). B63, 783-790 [ doi:10.1107/S010876810703652X ]

Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing

R. B. Helmholdt, E. J. Sonneveld, C. M. L. Vande Velde, F. Blockhuys, A. T. H. Lenstra, H. J. Geise and R. Peschar

Abstract: The crystal structures of C₄Br₄S and C₄Br₄Se have been determined from X-ray powder diffraction data, using direct-space search techniques. In the case of C₄Br₄S two crystalline phases occur, a stable orthorhombic and a metastable monoclinic phase. For the orthorhombic phase two different structural models were found that fit the experimental data equally well. The diversity in crystal structure models and packings of C₄Br₄S is explained.

Keywords: and phase; heterophene packing; X-ray powder diffraction; direct-space search techniques.


	Rietveld powder data file (CIF format) (685.7 kbytes) [ doi:10.1107/S010876810703652X/av5088sup2.rtv ] Contains datablock C4Br4Sb_publ

	Rietveld powder data file (CIF format) (551.3 kbytes) [ doi:10.1107/S010876810703652X/av5088sup3.rtv ] Contains datablock C4Br4Sab_publ

	Rietveld powder data file (CIF format) (406.4 kbytes) [ doi:10.1107/S010876810703652X/av5088sup4.rtv ] Contains datablocks C4Br4S2G_publ, C4Br4S2G_overall, C4Br4S2G_phase_1, C4Br4S2G_phase_2, C4Br4S2G_p_01

	Rietveld powder data file (CIF format) (809.9 kbytes) [ doi:10.1107/S010876810703652X/av5088sup5.rtv ] Contains datablocks C4Br4S2S_publ, C4Br4S2S_overall, C4Br4S2S_phase_1, C4Br4S2S_phase_2, C4Br4S2S_p_01

	Rietveld powder data file (CIF format) (694.5 kbytes) [ doi:10.1107/S010876810703652X/av5088sup6.rtv ] Contains datablock C4Br4Se_publ

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