Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 9 (September 2012)


organic compounds



su2491 scheme

Acta Cryst. (2012). E68, o2652    [ doi:10.1107/S1600536812034034 ]

4-Nitro-1-[(trimethylsilyl)ethynyl]benzene: low-temperature polymorph at 100 K

J. N. Millican, F. R. Fronczek and S. F. Watkins

Abstract: The title compound, C11H13NO2Si, is a low-temperature form of the previously reported room-temperature structure [Garcia et al. (1998). Acta Cryst. C54, 489-491]. At 298 K, the material crystallizes in the space group Pnma and occupies a crystallographic mirror plane, but at 100 K the space group changes to P212121, the volume decreases by 5% and the molecule distorts. The greatest molecular distortions from Cs symmetry are rotations of the trimethylsilyl and nitro groups by 10.56 (8) and 11.47 (9)°, respectively, to the benzene mean plane. At low temperature, the crystal also becomes an inversion twin, the refined ratio of the twin components being 0.35 (15):0.65 (15).


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