Information card for entry 7106612

Structure parameters

• Formula: C51 H60 N2 O2 S2 Si2
• Calculated formula: C51 H60 N2 O2 S2 Si2
• SMILES: [Si](C#Cc1c2cc3sc(cc3cc2c(c2cc3cc(sc3cc12)C(=O)N1CCCC1)C#C[Si](CC)(CC)CC)C(=O)N1CCCC1)(CC)(CC)CC.c1(ccccc1)C
• Title of publication: Isomerically pure electron-deficient anthradithiophenes and their acceptor performance in polymer solar cells
• Authors of publication: Zhong Li; Yee-Fun Lim; Jongbok Kim; Sean Parkin; Yueh-Lin Loo; George Malliaras; John E.Anthony
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7617
• a: 11.1843 ± 0.0003 Å
• b: 14.8367 ± 0.0004 Å
• c: 15.7732 ± 0.0004 Å
• α: 63.054 ± 0.001°
• β: 77.064 ± 0.001°
• γ: 89.14 ± 0.001°
• Cell volume: 2262.72 ± 0.11 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No