Information card for entry 7109302

Structure parameters

• Formula: C103 H64 Cl8 O21 Si
• Calculated formula: C103 H64 Cl8 O21 Si
• SMILES: C123C45c6c7c8c1c1c9c2c2c%10c4c4c6c6c%11c7c7c8c8c1C1%12C%13%14c9c9c2C2%15c%10c%10c4c4c6c6c%11c%11c7c7c8c1c1c8c%13c9c9C2(c2c%10c4c4c6c6c%11c7c1c1c8c9c2c4c61)[C@@]%15(C(=O)OCC)C(=O)OC[C@H]1[C@H](CO[Si](C(C)(C)C)(OC[C@H]2[C@H](COC(=O)[C@@]35C(=O)OCC)OC(C)(C)O2)OC[C@H]2[C@H](COC(=O)[C@]%12%14C(=O)OCC)OC(C)(C)O2)OC(C)(C)O1.C(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of optically pure [60]fullerene e,e,e-tris adducts
• Authors of publication: Sebastiano Guerra; Franck Schillinger; David Sigwalt; Michel Holler; Jean-Francois Nierengarten
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4752
• a: 14.8066 ± 0.0006 Å
• b: 21.8162 ± 0.0009 Å
• c: 26.1967 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8462.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1237
• Residual factor for significantly intense reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.3274
• Weighted residual factors for all reflections included in the refinement: 0.332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.546
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No