Information card for entry 1515431

Structure parameters

• Formula: C45 H53 F3 Si2
• Calculated formula: C45 H53 F3 Si2
• SMILES: CCC[Si](C#Cc1c2cc3ccc(cc3cc2c(c2c1cc1ccccc1c2)C#C[Si](CCC)(CCC)CCC)C(F)(F)F)(CCC)CCC
• Title of publication: A survey of electron-deficient pentacenes as acceptors in polymer bulk heterojunction solar cells
• Authors of publication: Shu, Ying; Lim, Yee-Fun; Li, Zhong; Purushothaman, Balaji; Hallani, Rawad; Kim, Jo Eun; Parkin, Sean R.; Malliaras, George G.; Anthony, John E.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 363
• a: 13.6256 ± 0.0004 Å
• b: 28.5329 ± 0.0007 Å
• c: 10.5392 ± 0.0003 Å
• α: 90°
• β: 101.974 ± 0.001°
• γ: 90°
• Cell volume: 4008.26 ± 0.19 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.1192
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No