Information card for entry 7110936

Structure parameters

• Common name: [C60Me5(OH)(O)2]
• Formula: C65 H16 O3
• Calculated formula: C65 H15 O2.9185
• Title of publication: Isolation and characterisation of Cs-symmetry C60Me5O2OH, the first methylated fullerenol; a bis-epoxide with two oxygens in a pentagonal ring
• Authors of publication: Al-Matar, Hamad; Hitchcock, Peter B.; Avent, Anthony G.; Taylor, Roger
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 1071
• a: 14.6057 ± 0.0003 Å
• b: 15.2988 ± 0.0004 Å
• c: 15.6144 ± 0.0004 Å
• α: 81.596 ± 0.001°
• β: 81.663 ± 0.001°
• γ: 83.954 ± 0.002°
• Cell volume: 3402.45 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No