Information card for entry 7212953

Structure parameters

• Common name: [C60Me6]
• Formula: C66 H18
• Calculated formula: C66 H18
• SMILES: C12(C3(C4C5(c6c1c1c7c2c2C8(C3=C3C=4C4(c9c5c5c6c6c1c1c%10c7c7c2c2c8c8C3(c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41)C)C)C)C)C)C
• Title of publication: Isolation and characterisation of symmetrical C60Me6, C60Me5Cl and C60Me5O2OH, together with unsymmetrical C60Me5O3H, C60Me5OOH, C60Me4PhO2OH, and C60Me12; fragmentation of methylfullerenols to C58
• Authors of publication: Hamad Al-Matar; Ala'a K. Abdul-Sada; Anthony G. Avent; Patrick W. Fowler; Peter B. Hitchcock; Kevin M. Rogers; Roger Taylor
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 53 - 58
• a: 11.6277 ± 0.0006 Å
• b: 19.6831 ± 0.001 Å
• c: 15.1972 ± 0.0008 Å
• α: 90°
• β: 100.541 ± 0.003°
• γ: 90°
• Cell volume: 3419.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1554
• Residual factor for significantly intense reflections: 0.1229
• Weighted residual factors for significantly intense reflections: 0.3167
• Weighted residual factors for all reflections included in the refinement: 0.3341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No