Information card for entry 7112978

Structure parameters

• Formula: C87 H22.5 Cl1.5 N5
• Calculated formula: C87 H20 Cl1.5 N5
• Title of publication: Unprecedented thermal rearrangement of push-pull-chromophore-[60]fullerene conjugates: formation of chiral 1,2,9,12-tetrakis-adducts.
• Authors of publication: Yamada, Michio; Schweizer, W. Bernd; Schoenebeck, Franziska; Diederich, François
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 5334 - 5336
• a: 15.9413 ± 0.0003 Å
• b: 18.6916 ± 0.0003 Å
• c: 17.0131 ± 0.0003 Å
• α: 90°
• β: 98.6182 ± 0.0006°
• γ: 90°
• Cell volume: 5012.13 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.441
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No