Information card for entry 1550724

Structure parameters

• Formula: C34 H24 O2
• Calculated formula: C34 H24 O2
• SMILES: C(#Cc1ccccc1)C1(c2cc3ccccc3cc2C(C#C)(c2cc3ccccc3cc12)OC)OC
• 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: 12.2752 ± 0.0002 Å
• b: 12.07696 ± 0.00018 Å
• c: 17.4177 ± 0.0003 Å
• α: 90°
• β: 105.241 ± 0.0018°
• γ: 90°
• Cell volume: 2491.31 ± 0.07 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No