Information card for entry 1503826

Structure parameters

• Formula: C140.64 H73.28 N4 O
• Calculated formula: C140.64 H73.28 N4 O
• SMILES: C1CCCCC1.C1CCCCC1.O1C23C4=C5C6=C2C2(c7ccc(N(c8ccccc8)c8ccccc8)cc7)c7c8C13c1c3c8c8c9c7c7c2c2C6(c6ccc(N(c%10ccccc%10)c%10ccccc%10)cc6)c6c%10C5(c5ccc(N(c%11ccccc%11)c%11ccccc%11)cc5)c5c%11C4(c4ccc(N(c%12ccccc%12)c%12ccccc%12)cc4)c1c1c4c3c3c8c8c9c9c7c7c2c6c2c6c%10c5c5c(c%10c4c3c3c4c%10c5c6c5c2c7c9c(c83)c45)c%111
• Title of publication: Unexpected de-arylation of a pentaaryl fullerene.
• Authors of publication: Clavaguera, Simon; Khan, Saeed I.; Rubin, Yves
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1389 - 1391
• a: 46.5271 ± 0.0019 Å
• b: 46.5271 ± 0.0019 Å
• c: 26.061 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 48858 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1701
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No