Information card for entry 1550722

Structure parameters

• Formula: C93 H94 O Si2
• Calculated formula: C93 H94 O Si2
• 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: 20.4873 ± 0.0005 Å
• b: 20.6875 ± 0.0004 Å
• c: 18.5691 ± 0.0005 Å
• α: 90°
• β: 91.809 ± 0.002°
• γ: 90°
• Cell volume: 7866.2 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0997
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No