Information card for entry 4134740

Structure parameters

• Formula: C56 H54
• Calculated formula: C56 H54
• SMILES: C(C)(C)(C)c1ccc2c(c1)c1c(ccc(c1)C(C)(C)C)c1c2cc2c3c1ccc1c3c(cc2)cc2c1c1ccc(C(C)(C)C)cc1c1c2ccc(c1)C(C)(C)C
• Title of publication: Twofold π-Extension of Polyarenes via Double and Triple Radical Alkyne <i>peri</i>-Annulations: Radical Cascades Converging on the Same Aromatic Core.
• Authors of publication: Gonzalez-Rodriguez, Edgar; Abdo, Miguel A.; Dos Passos Gomes, Gabriel; Ayad, Suliman; White, Frankie D.; Tsvetkov, Nikolay P.; Hanson, Kenneth; Alabugin, Igor V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 28.313 ± 0.002 Å
• b: 18.0423 ± 0.0009 Å
• c: 8.0929 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4134.1 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.153
• Residual factor for significantly intense reflections: 0.1389
• Weighted residual factors for significantly intense reflections: 0.3553
• Weighted residual factors for all reflections included in the refinement: 0.3662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.465
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No