Information card for entry 1504586

Structure parameters

• Chemical name: FeC60C4H7Br2C6H4iPr4Cp
• Formula: C108 H59 Br2 Cl9 Fe
• Calculated formula: C108 H59 Br2 Cl9 Fe
• SMILES: [Fe]12345678([c]9%10[c]%111[c]12[c]23[c]49C3(c4c9C2(c2c%12C1(c1c%13C%11(c%11c%14C%10(c%10c3c3c4c4c%15c9c2c2c9c%12c1c1c%12c%13c%11c%11c%13c%14c%10c%10c3c3c4c4c%15c2c2c9c1c1c%12c%11c9c%13c%10c3c3c9c1c2c43)C(Br)CCCBr)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Addition of tetrahydrofuran to [60]fullerene through C-H bond activation induced by arylzinc reagents.
• Authors of publication: Matsuo, Yutaka; Zhang, Ying; Nakamura, Eiichi
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1251 - 1254
• a: 15.9492 ± 0.0008 Å
• b: 16.1584 ± 0.0008 Å
• c: 16.7445 ± 0.0008 Å
• α: 108.043 ± 0.001°
• β: 106.364 ± 0.001°
• γ: 91.438 ± 0.001°
• Cell volume: 3906.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No