Information card for entry 4106086

Structure parameters

• Chemical name: C60(tBuC6H4)5CoS3(C6H6)2.5
• Formula: C125 H80 Co S3
• Calculated formula: C125 H80 Co S3
• Title of publication: Isolation of Planar Four-Membered Aromatic Systems by Using Confined Spaces of Cobalt Pentaaryl[60]fullerene Complexes
• Authors of publication: Masashi Maruyama; Jing-Dong Guo; Shigeru Nagase; Eiichi Nakamura; Yutaka Matsuo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6890 - 6893
• a: 15.8778 ± 0.0003 Å
• b: 16.467 ± 0.0003 Å
• c: 17.9466 ± 0.0003 Å
• α: 88.0272 ± 0.0008°
• β: 72.4209 ± 0.0008°
• γ: 69.9804 ± 0.0007°
• Cell volume: 4190.42 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1642
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No