Information card for entry 4103027

Structure parameters

• Formula: C104 H34 Cl6
• Calculated formula: C103.5 H33.5 Cl6
• SMILES: C123C4=C5C6=C1C1(c7c8C6(c6c9C5(c5c%10C4(c4c%11C2(c2c1c1c7c7c%12c8c6c6c8c9c5c5c9c%10c4c4c%10c%11c2c2c1c1c7c7c%12c6c6c8c5c5c9c4c4c%10c2c1c1c4c5c6c71)c1c(C(=C3)c2cccc3c2cccc3)cccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Copper-Catalyzed Formal [4 + 2] Annulation between Alkyne and Fullerene Bromide
• Authors of publication: Zuo Xiao; Yutaka Matsuo; Eiichi Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12234 - 12236
• a: 14.134 Å
• b: 17.167 Å
• c: 27.418 Å
• α: 90°
• β: 105.99°
• γ: 90°
• Cell volume: 6395.27 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.2169
• Residual factor for significantly intense reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.3543
• Weighted residual factors for all reflections included in the refinement: 0.3937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No