Information card for entry 4126666

Structure parameters

• Formula: C82.75 H26 N2 O2 S1.5
• Calculated formula: C82.75 H26 N2 O2 S1.5
• 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: 10.7378 ± 0.0006 Å
• b: 24.2061 ± 0.0015 Å
• c: 19.2129 ± 0.0012 Å
• α: 90°
• β: 104.9 ± 0.0008°
• γ: 90°
• Cell volume: 4825.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No