Information card for entry 4126668

Structure parameters

• Formula: C85 H29 N2 O2
• Calculated formula: C85 H29 N2 O2
• Title of publication: Palladium-Catalyzed Cyclization: Regioselectivity and Structure of Arene-Fused C60 Derivatives.
• Authors of publication: Hashikawa, Yoshifumi; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.8066 ± 0.0012 Å
• b: 23.95 ± 0.003 Å
• c: 19.315 ± 0.002 Å
• α: 90°
• β: 105.861 ± 0.0018°
• γ: 90°
• Cell volume: 4808.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1505
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No