Information card for entry 1508667

Structure parameters

• Formula: C92.25 H46
• Calculated formula: C80 H32
• SMILES: C123C4=C5C(c6c1c1c(cc6)ccc6c1c3c(cc6)C=C4)(c1c2c2c3c4c1ccc1ccc6ccc(cc2)c3c6c41)c1c(c2c5c3ccc4c5c3c3c6c(ccc(cc4)c56)ccc23)c2c3c4c1ccc1c4c4c3c(cc2)ccc4cc1
• Title of publication: Corannulene subunit acts as a diene in a cycloaddition reaction: synthesis of C80H32 corannulyne tetramer.
• Authors of publication: Yanney, Michael; Fronczek, Frank R.; Sygula, Andrzej
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4942 - 4945
• a: 15.7767 ± 0.001 Å
• b: 14.3048 ± 0.001 Å
• c: 24.0147 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5419.7 ± 0.6 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 2
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No