Information card for entry 4134742

Structure parameters

• Formula: C30 H20 I2 O2
• Calculated formula: C29.6667 H18 I2 O2
• SMILES: Ic1c(c2c3c4c(cc2)c(c2ccc(OC)cc2)c(I)cc4ccc3c1)c1ccc(OC)cc1
• 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: 14.5262 ± 0.0012 Å
• b: 17.6511 ± 0.0016 Å
• c: 18.136 ± 0.0016 Å
• α: 64.033 ± 0.003°
• β: 69.797 ± 0.002°
• γ: 67.014 ± 0.002°
• Cell volume: 3762.4 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No