Information card for entry 1566787

Structure parameters

• Common name: PD1
• Chemical name: [benzene-1,4-diylbis(ethyne-2,1-diylpentacene-13,6-diylethyne-2,1-diyl)]bis[tris(2-methylpropyl)silane]
• Formula: C82 H82 Si2
• Calculated formula: C82 H82 Si2
• SMILES: c1cc2cc3c(c4cc5ccccc5cc4c(C#Cc4ccc(cc4)C#Cc4c5cc6ccccc6cc5c(c5cc6ccccc6cc45)C#C[Si](CC(C)C)(CC(C)C)CC(C)C)c3cc2cc1)C#C[Si](CC(C)C)(CC(C)C)CC(C)C
• Title of publication: Molecular rotational conformation controls the rate of singlet fission and triplet decay in pentacene dimers
• Authors of publication: Ringström, Rasmus; Edhborg, Fredrik; Schroeder, Zachary W.; Chen, Lan; Ferguson, Michael J.; Tykwinski, Rik R.; Albinsson, Bo
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 39.1632 ± 0.0009 Å
• b: 5.9464 ± 0.0002 Å
• c: 27.7746 ± 0.0007 Å
• α: 90°
• β: 96.8606 ± 0.0016°
• γ: 90°
• Cell volume: 6421.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No