Information card for entry 1567629

Structure parameters

• Formula: C64 H66 Si2
• Calculated formula: C64 H66 Si2
• SMILES: c12c(ccc3c4c(cc(c(c5cc6c(cc7c(c8c(ccc9c%10c(cc(c7C#C[Si](C(C)C)(C(C)C)C(C)C)c89)cccc%10)C)c6)cc25)C#C[Si](C(C)C)(C(C)C)C(C)C)c13)cccc4)C
• Title of publication: Isomeric Dibenzooctazethrene Diradicals for High-Performance Air-Stable Organic Field-Effect Transistors
• Authors of publication: Zong, Chaoyang; Yang, Shuyuan; Sun, Yajing; Zhang, Lifeng; Hu, Jinlian; Hu, Wenping; Li, Rongjin; Sun, Zhe
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 7.9997 ± 0.0002 Å
• b: 8.8382 ± 0.0002 Å
• c: 17.8954 ± 0.0003 Å
• α: 94.227 ± 0.002°
• β: 96.681 ± 0.002°
• γ: 94.149 ± 0.002°
• Cell volume: 1249.06 ± 0.05 ų
• Cell temperature: 302.64 ± 0.1 K
• Ambient diffraction temperature: 302.64 ± 0.1 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: 0.086
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No