Information card for entry 1505912

Structure parameters

• Chemical name: C60C6H4COOEt5Me
• Formula: C113 H56 O10
• Calculated formula: C113 H56 O10
• SMILES: C12(C3=C4C5=C1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC)C.c1(ccccc1)C
• Title of publication: Convergent synthesis of a polyfunctionalized fullerene by regioselective five-fold addition of a functionalized organocopper reagent to C60.
• Authors of publication: Zhong, Yu-Wu; Matsuo, Yutaka; Nakamura, Eiichi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1463 - 1466
• a: 14.443 Å
• b: 16.347 Å
• c: 17.597 Å
• α: 76.19°
• β: 75.68°
• γ: 70.01°
• Cell volume: 3728.43 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1852
• Residual factor for significantly intense reflections: 0.1439
• Weighted residual factors for significantly intense reflections: 0.3778
• Weighted residual factors for all reflections included in the refinement: 0.4211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.476
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No