Information card for entry 4134738

Structure parameters

• Formula: C2.6 H1.49 I0.19
• Calculated formula: C2.60465 H1.48837 I0.186047
• 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: 8.8782 ± 0.0004 Å
• b: 23.1887 ± 0.0011 Å
• c: 22.1751 ± 0.0011 Å
• α: 90°
• β: 98.8238 ± 0.001°
• γ: 90°
• Cell volume: 4511.2 ± 0.4 ų
• Cell temperature: 127 ± 2 K
• Ambient diffraction temperature: 127.43 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No