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Science 18 October 1991:
Vol. 254. no. 5030, pp. 408 - 410
DOI: 10.1126/science.254.5030.408
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Articles

The Structure of the C60 Molecule: X-Ray Crystal Structure Determination of a Twin at 110 K

SHENGZHONG LIU 1, YING-JIE LU 1, MANFRED M. KAPPES 1, and JAMES A. IBERS 1

1 Department of Chemistry, Northwestern University, Evanston, IL 60208-3113

Single-crystal x-ray diffraction methods were used to determine the crystal and molecular structure of C60 buckminsterfullerene. At 110 kelvin C60 is cubic, apparent Laue symmetry m3m, but it exhibits noncrystallographic systematic extinctions indicative of a twin in which I(hkl) and I(khl) are superimposed. In fact, C60 crystallizes with four molecules in space group

[See equation in the PDF file]

of the cubic system (Laue symmetry m3) 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

[See equation in the PDF file]

displays an ordered structure of a truncated icosahedron. The five independent C=C bonds that join C6 rings average 1.355(9) Å; the ten independent C—C bonds that join C6 and C5 rings average 1.467(21) Å. The mean atom-to-atom diameter of the C60 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.

Submitted on August 2, 1991
Accepted on September 13, 1991


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Magnetic Susceptibility of Molecular Carbon: Nanotubes and Fullerite.
A. P. Ramirez, R. C. Haddon, O. Zhou, R. M. Fleming, J. Zhang, S. M. McClure, and R. E. Smalley (1994)
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Crystal Structure, Bonding, and Phase Transition of the Superconducting Na2CsC60 Fulleride.
K. Prassides, C. Christides, I. M. Thomas, J. Mizuki, K. Tanigaki, I. Hirosawa, and T. W. Ebbesen (1994)
Science 263, 950-954
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Chemistry of the Fullerenes: The Manifestation of Strain in a Class of Continuous Aromatic Molecules.
R. C. Haddon (1993)
Science 261, 1545-1550
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C60 Rotation in the Solid State: Dynamics of a Faceted Spherical Top.
R. D. JOHNSON, C. S. YANNONI, H. C. DORN, J. R. SALEM, and D. S. BETHUNE (1992)
Science 255, 1235-1238
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Orientational Disorder in Solvent-Free Solid C70.
G. B. M. VAUGHAN, P. A. HEIEY, D. E. LUZZI, D. A. RICKETTS-FOOT, A. R. MCGHIE, J. E. FISCHER, Y.-W. HUI, A. L. SMITH, D. E. COX, W. J. ROMANOW, et al. (1991)
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Science. ISSN 0036-8075 (print), 1095-9203 (online)