Information card for entry 1504175

Structure parameters

• Formula: C84 H27 Cl2 N O Si
• Calculated formula: C84 H27 Cl2 N O Si
• SMILES: C12(c3c4C5(c6c1c1c7c8c2c2c3c3c9c4c4c5c5c%10c6c1c1c6c7c7c8c8c2c2c3c3c9c9c4c4c5c5c%10c1c1c6c6c7c7c8c2c2c3c3c9c4c4c5c1c1c6c7c2c3c41)c1ccc(cc1)OC)/C(=N/C[Si](C)(C)C)c1ccccc1.c1(c(cccc1)Cl)Cl
• Title of publication: Synthesis of imino[60]fullerenes using nitriles and trimethylsilylmethyl triflate.
• Authors of publication: Matsuo, Keiko; Matsuo, Yutaka; Iwashita, Akihiko; Nakamura, Eiichi
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4192 - 4194
• a: 19.1274 ± 0.0004 Å
• b: 13.9545 ± 0.0003 Å
• c: 19.5256 ± 0.0004 Å
• α: 90°
• β: 108.304 ± 0.0007°
• γ: 90°
• Cell volume: 4947.96 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1666
• Residual factor for significantly intense reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.3711
• Weighted residual factors for all reflections included in the refinement: 0.4123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.387
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No