Information card for entry 1504521

Structure parameters

• Chemical name: FeC60CH2COOEt5Cp
• Formula: C85 H40 Fe O10
• Calculated formula: C85 H40 Fe O10
• SMILES: [Fe]12345678([c]9%10[c]%114[c]43[c]32[c]19C1(c2c9C%10(c%10c%12C%11(c%11c%13C4(c4c%14C3(c3c1c1c2c2c%15c9c%10c9c%10c%12c%11c%11c%12c%13c4c4c%13c%14c3c3c1c1c2c2c%15c9c9c%10c%11c%10c%12c4c4c%13c3c1c1c2c9c%10c41)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis of C5-symmetric functionalized [60]fullerenes by copper-mediated 5-fold addition of Reformatsky reagents.
• Authors of publication: Nakae, Takahiro; Matsuo, Yutaka; Nakamura, Eiichi
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 621 - 623
• a: 13.092 ± 0.0005 Å
• b: 14.424 ± 0.0014 Å
• c: 27.58 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5208.2 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0985
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No