Information card for entry 1552743

Structure parameters

• Formula: C36 H32 O2 S2 Si2
• Calculated formula: C36 H32 O2 S2 Si2
• SMILES: [C@@]12(c3ccccc3[C@@](c3c(c4ccccc4c(c23)c2sccc2)c2sccc2)(OO1)C#C[Si](C)(C)C)C#C[Si](C)(C)C
• Title of publication: Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
• Authors of publication: Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 35
• Pages of publication: 7558
• a: 12.1794 ± 0.0003 Å
• b: 18.7124 ± 0.0004 Å
• c: 15.1146 ± 0.0003 Å
• α: 90°
• β: 113.338 ± 0.0012°
• γ: 90°
• Cell volume: 3162.87 ± 0.12 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No