Information card for entry 7130129

Structure parameters

• Formula: C89 H26.41 Cl25.58 O2.42
• Calculated formula: C89 H22 Cl25.61 O2.39
• Title of publication: Crippling the C70 Fullerene: Non-Classical C68Cl26(OH)2 and C68Cl25(OH)3 with Three Heptagons and Only Fused Pentagons via Chlorination-Promoted Skeletal Transformations
• Authors of publication: Brotsman, Victor A.; Ioffe, Ilya N.; Troyanov, Sergey I.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.388 ± 0.001 Å
• b: 14.084 ± 0.001 Å
• c: 22.734 ± 0.002 Å
• α: 72.78 ± 0.01°
• β: 74.71 ± 0.01°
• γ: 65.42 ± 0.01°
• Cell volume: 3674.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4805
• Residual factor for significantly intense reflections: 0.1391
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.8266 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No