Information card for entry 4103026

Structure parameters

• Chemical name: C60Ph4CHCC6H4BrC6H3
• Formula: C99.5 H29 Br S3
• Calculated formula: C99.5 H29 Br S3
• SMILES: C123C4=C5C6=C3C3(c7c8C1(c1c(cccc1)C(=C2)c1ccc(Br)cc1)c1c2C4(c4ccccc4)c4c9C5(c5ccccc5)c5c%10C6(c6c3c3c7c7c%11c8c1c1c8c2c4c2c4c9c5c5c9c%10c6c6c3c3c7c7c%11c1c1c8c2c2c4c5c4c9c6c3c3c7c1c2c43)c1ccccc1)c1ccccc1.S=C=S.C(=S)=S
• 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: 34.6322 ± 0.0006 Å
• b: 17.6805 ± 0.0003 Å
• c: 25.6132 ± 0.0005 Å
• α: 90°
• β: 129.525 ± 0.001°
• γ: 90°
• Cell volume: 12097.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2623
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No