Information card for entry 4126665

Structure parameters

• Formula: C94 H36 N2 O S4
• Calculated formula: C94 H36 N2 O S4
• SMILES: [C@]12(C=C[C@@]3(c4c2c2c5c6[C@H]1C1=C7[C@H]3c3c8c4c4c2c2c9c5c5c%10c6[C@]6%11[C@]1(c1c7c7c3c3c%12c8c8c4c2c2c4c9c5c5c9c%10c6c6c1c1c7c3c3c7c%12c8c2c2c4c5c4c9c6c1c3c4c72)c1cccc2cccc%11c12)c1cccc(C(C)(C)C)n1)c1cccc(C(C)(C)C)n1.C(=S)=S.C(=S)=S.O
• 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: 12.0669 ± 0.0015 Å
• b: 17.883 ± 0.002 Å
• c: 26.759 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5774.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No