Information card for entry 7111945

Structure parameters

• Formula: C81 H23 Cl3 D N O3
• Calculated formula: C81 H23 Cl3 D N O3
• Title of publication: Selective oxidative conversion of triaryldihydro[C59N]fullerenes: a model case for oxygenation of carbon allotropes
• Authors of publication: Regina Eigler; Frank W. Heinemann; Andreas Hirsch
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2021
• a: 19.8776 ± 0.0018 Å
• b: 10.0497 ± 0.0009 Å
• c: 24.271 ± 0.003 Å
• α: 90°
• β: 107.877 ± 0.006°
• γ: 90°
• Cell volume: 4614.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1068
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No