Information card for entry 1566789

Structure parameters

• Common name: PD3
• Chemical name: [{2,5-bis[tris(2-methylpropyl)silyl]benzene-1,4-diyl}bis(ethyne-2,1-diylpentacene-13,6-diylethyne-2,1-diyl)]bis[tris(2-methylpropyl)silane]?0.65CH2Cl2 solvate
• Formula: C106.65 H135.3 Cl1.3 Si4
• Calculated formula: C106 H134 Si4
• 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: 8.0655 ± 0.0003 Å
• b: 14.6582 ± 0.0005 Å
• c: 41.104 ± 0.0012 Å
• α: 90°
• β: 91.616 ± 0.002°
• γ: 90°
• Cell volume: 4857.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No