Single-crystal structure of C60 at 300 K. Evidence for the presence of oxygen 
in a statically disordered model

Bensch, W.; Werner, H.; Bartl, H.; Schlögl, Robert

doi:10.1039/FT9949002791

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Single-crystal structure of C₆₀ at 300 K. Evidence for the presence of oxygen in a statically disordered model

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Schlögl, Robert
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

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Citation

Bensch, W., Werner, H., Bartl, H., & Schlögl, R. (1994). Single-crystal structure of C₆₀ at 300 K. Evidence for the presence of oxygen in a statically disordered model. Journal of the Chemical Society, Faraday Transactions, 90(18), 2791-2797. doi:10.1039/FT9949002791.

Cite as: https://hdl.handle.net/21.11116/0000-0009-8634-5

Abstract

The Structure of solvent-free single crystals of sublimed C₆₀ has been analysed at 300 K by X-ray diffraction. A unique solution of atom coordinates gave a satisfactory agreement with the intensity data. This indicates that the C₆₀ balls exhibit a time-averaged preferred position in the crystals which are, however, heavily affected by rotational disorder. The structure reveals the truncated icosahedral molecular shape with two sets of carbon–carbon bond distances. Contour plots indicate the anisotropic distribution of electron density within the almost perfectly spherical shell of the molecule. The analytically pure crystals contained an impurity of molecular oxygen located statistically over some hexagons of each ‘buckyball’ resulting a limiting stoichimetry of C₆₀ O₂.