Information card for entry 1550721

Structure parameters

• Formula: C99 H106 O Si2
• Calculated formula: C99 H106 O Si2
• SMILES: [Si](C#Cc1c2c(c(C#Cc3c4Oc5c(C(c4cc(c3)C(C)(C)C)(C)C)cc(cc5C#Cc3c4cc5ccccc5cc4c(C#C[Si](CC(C)C)(CC(C)C)CC(C)C)c4cc5ccccc5cc34)C(C)(C)C)c3c1cc1ccccc1c3)cc1ccccc1c2)(CC(C)C)(CC(C)C)CC(C)C
• Title of publication: Davydov splitting and singlet fission in excitonically coupled pentacene dimers
• Authors of publication: Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes; Thiel, Dominik; Guldi, Rebecca; Hampel, Frank; Kahnt, Axel; Clark, Timothy; Guldi, Dirk Michael; Tykwinski, Rik R.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 24.8126 ± 0.0004 Å
• b: 18.0121 ± 0.0003 Å
• c: 38.6964 ± 0.0005 Å
• α: 90°
• β: 97.9069 ± 0.0014°
• γ: 90°
• Cell volume: 17130 ± 0.5 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No