Information card for entry 4134737

Structure parameters

• Formula: C32 H18 I2
• Calculated formula: C32 H18 I2
• SMILES: Ic1cc2c3c(c4c5c2cccc5c(c2ccccc2)c(I)c4)cccc3c1c1ccccc1
• 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: 9.2973 ± 0.001 Å
• b: 10.4393 ± 0.0011 Å
• c: 15.0098 ± 0.0015 Å
• α: 102.391 ± 0.003°
• β: 99.151 ± 0.003°
• γ: 115.642 ± 0.002°
• Cell volume: 1229.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No