Information card for entry 4108659

Structure parameters

• Chemical name: C60CH2SiMe2OiPrH
• Formula: C66 H16 O Si
• Calculated formula: C66 H16 O Si
• SMILES: C12(c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10C2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)C[Si](C)(C)OC(C)C
• Title of publication: Regioselective Synthesis of 1,4-Di(organo)[60]fullerenes through DMF-assisted Monoaddition of Silylmethyl Grignard Reagents and Subsequent Alkylation Reaction
• Authors of publication: Yutaka Matsuo; Akihiko Iwashita; Yoko Abe; Chang-Zhi Li; Keiko Matsuo; Masahiko Hashiguchi; Eiichi Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15429 - 15436
• a: 22.778 ± 0.0008 Å
• b: 22.778 Å
• c: 13.855 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7188.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No