Information card for entry 1515430

Structure parameters

• Formula: C45 H53 F3 Si2
• Calculated formula: C45 H53 F3 Si2
• SMILES: [Si](C#Cc1c2cc3cc4ccccc4cc3cc2c(c2cc(C(F)(F)F)ccc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
• 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: 7.7521 ± 0.0002 Å
• b: 15.8341 ± 0.0004 Å
• c: 17.6273 ± 0.0005 Å
• α: 70.941 ± 0.001°
• β: 80.257 ± 0.001°
• γ: 81.988 ± 0.001°
• Cell volume: 2007.37 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No