Structure and phase transitions of the 6,6-cyclopropane isomer of C₆₁H₂

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Stetzer, M. R. ; Heiney, P. A. ; Stephens, Peter W. ; Dinnebier, Robert E. ; Zhu, Q. ; McGhie, A. R. ; Strongin, R. M. ; Brandt, B. M. ; Smith, A. B.:
Structure and phase transitions of the 6,6-cyclopropane isomer of C₆₁H₂.
In: Physical Review B. Bd. 62 (2000) Heft 14 . - S. 9305-9316.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.62.9305

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Abstract

We have used x-ray powder diffraction and differential scanning calorimetry to study the crystalline structures and thermal behavior of the 6,6-cyclopropane isomer of C61H2. At room temperature, the C61H2 cyclopropane molecules, like those of the 6,5-annulene isomer and C60O epoxide, are orientationally disordered and crystallize on a face-centered-cubic lattice such that their methylene groups are statistically disordered among the octahedral voids. Unlike 6,5−C61H2 and C60O, the low-temperature structure is not Pa3¯, but rather a low-symmetry orthorhombic lattice in which a≈b <c. The orientational melting takes place via a two-step transition centered around 198–213 K.