Information card for entry 1502567

Structure parameters

• Common name: doMM
• Formula: C72 H20 O2 Si
• Calculated formula: C72 H20 O2 Si
• SMILES: [Si](OCC)(CC12C3(c4c5c6c3c3c7c2c2c8c1c1c4c4c9c5c5c%10c6c6c3c3c%11c%12c%13c%14c%15c%16c%17c%13c%11c6c%10c%17c6c%16c%10c%11c%15c%13c%14c%14c%12c(c73)c2c%14c2c%13c3c%11c(c4c1c3c82)c%10c9c56)c1ccccc1OC)(C)C
• Title of publication: Regiocontrolled synthesis of 1,2-di(organo)fullerenes via copper-assisted 1,4-aryl migration from silicon to carbon.
• Authors of publication: Zhang, Ying; Matsuo, Yutaka; Nakamura, Eiichi
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6058 - 6061
• a: 12.6694 ± 0.0003 Å
• b: 17.4024 ± 0.0003 Å
• c: 19.0265 ± 0.0004 Å
• α: 90°
• β: 109.603 ± 0.001°
• γ: 90°
• Cell volume: 3951.78 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1325
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.2837
• Weighted residual factors for all reflections included in the refinement: 0.3095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.688
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No