Information card for entry 4034304

Structure parameters

• Formula: C42 H50 O S2 Si2
• Calculated formula: C42 H50 O S2 Si2
• SMILES: s1c2c(c3ccc4c5c(scc5)c(O)c5c(cc(c2cc1)c3c45)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Isomeric Pyrenodithiophenediones and Their Derivatives: Synthesis, Reactivity, and Device Performance.
• Authors of publication: Zhou, Chenxi; Gu, Wen; Zhang, Guowei; Liu, Lele; Lv, Aifeng; Zhang, Lei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5936 - 5942
• a: 7.6849 ± 0.0006 Å
• b: 26.3848 ± 0.0012 Å
• c: 37.699 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7644 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1606
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No