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Low-temperature crystallization and X-ray structure determination of hexafluoropropene at 95 K by P. Luger; A. Bach; J. Buschmann; D. Lentz is a Chemistry article available to read on EtoBox.

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Crystals of hexafluoropropene, C~3~F~6~, melting point 115 K, were obtained by low temperature crystallization on the diffractometer in a cold N~2~ gas stream. The crystal structure was solved based on a dataset of 1347 reflections ((sinθ/λ~max~ = 0.66 Å^-1^ ) measured at 95 K. C~3~F~6~ crystallizes in the triclinic space group P-1 (No. 2), a = 6.072(6) Å, b = 6.233(5) Å, c = 6.569(6) Å, α = 92.33(5)°, β = 108.75(7)°, γ = 94.31(5)°, V = 234.2(6) Å^3^, Z = 2, R1 = 0.050 for 729 reflections ( F~o~ ^2^ > 2σ(F~o~ ^2^)). The molecular structure has almost C~s~ symmetry with all atoms in a common plane except two fluorine atoms of the CF~3~ group. The fluorine atom of the CF~3~ group in the molecular plane is in trans position to the fluorine atom bonded to the central carbon atom. The geometrical parameters obtained from X-ray data are compared to those from an earlier gas phase electron diffraction study and, moreover, to those, obtained by theory from different high level ab initio calculations which were carried out as well for hexafluoropropene as for propene itself.

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Author

P. Luger; A. Bach; J. Buschmann; D. Lentz

Publisher

Walter de Gruyter GmbH

Published

2000

Language

EN

Field

Chemistry (Physical Sciences)