Information card for entry 1515427

Structure parameters

• Formula: C57 H65 F3 Si2
• Calculated formula: C57 H65 F3 Si2
• SMILES: [Si](C#Cc1c2cc3cc(ccc3cc2c(c2cc3ccccc3cc12)C#C[Si](C1CCCC1)(C1CCCC1)C1CCCC1)C(F)(F)F)(C1CCCC1)(C1CCCC1)C1CCCC1
• 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: 14.7922 ± 0.0003 Å
• b: 17.7744 ± 0.0004 Å
• c: 18.0925 ± 0.0004 Å
• α: 90°
• β: 98.265 ± 0.001°
• γ: 90°
• Cell volume: 4707.52 ± 0.18 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: 0.1048
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No