Information card for entry 4134741

Structure parameters

• Formula: C2.53 H1.4 I0.14
• Calculated formula: C2.52632 H1.40351 I0.138614
• 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: 9.1268 ± 0.0007 Å
• b: 18.1759 ± 0.0013 Å
• c: 18.251 ± 0.0013 Å
• α: 99.0899 ± 0.0013°
• β: 90.13 ± 0.0014°
• γ: 90.1473 ± 0.0013°
• Cell volume: 2989.6 ± 0.4 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128.58 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No