Information card for entry 1506317

Structure parameters

• Formula: C104 H39 Cl9 N2 O16
• Calculated formula: C104 H39 Cl9 N2 O16
• SMILES: n1c2C34OC(C56C73C38C9(c%10c5c5c%11c6c6c%12c7c7c3c3c%13c9c9c%10c%10c5c5c%14c%11c%11c6C6%15c%12c%12c7c7c3C3%16c%13c%13c9c9c%10C%105C5(c%17c9c%13c9C3(c3c7c%12c7c%12c%13c(c5c%14c%11c%13C67C%15(C(=O)OC)C(=O)OC)c%17c9c3%12)C%16(C(=O)OC)C(=O)OC)C%10(C(=O)OC)C(=O)OC)C3(OC8(c2nc2c1cccc2)c1ccccc31)CO)(c1c4cccc1)CO.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Switch of electronic reactivity in fullerene C60: activation of three trans-4 positions via temporary saturation of the cis-1 positions.
• Authors of publication: Chuang, Shih-Ching; Khan, Saeed I.; Rubin, Yves
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 6075 - 6078
• a: 16.235 ± 0.003 Å
• b: 18.066 ± 0.003 Å
• c: 18.447 ± 0.003 Å
• α: 104.899 ± 0.003°
• β: 114.991 ± 0.003°
• γ: 93.152 ± 0.003°
• Cell volume: 4655.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.155
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No