The Structure of the C 60 Molecule: X-Ray Crystal Structure Determination of a Twin at 110 K

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Abstract
Single-crystal x-ray diffraction methods were used to determine the crystal and molecular structure of C 60 buckminsterfullerene. At 110 kelvin C 60 is cubic, apparent Laue symmetry m 3 m , but it exhibits noncrystallographic systematic extinctions indicative of a twin in which I ( hkl ) and I ( khl ) are superimposed. In fact, C 60 crystallizes with four molecules in space group T H 6 -Pa 3̅ of the cubic system (Laue symmetry m 3) with lattice constant a = 14.052(5) angstroms (Å) at 110 kelvin. The twin components are equal. A given component, which has crystallographically imposed symmetry 3̅ ( C 3 i ), displays an ordered structure of a truncated icosahedron. The five independent C=C bonds that join C 6 rings average 1.355(9) Å; the ten independent C—C bonds that join C 6 and C 5 rings average 1.467(21) Å. The mean atom-to-atom diameter of the C 60 molecule is 7.065(3) Å. The molecules are very tightly packed in the crystal structure, with intermolecular C⋅⋅⋅C distances as short as 3.131(7) Å.

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