Information card for entry 7109457

Structure parameters

• Formula: C57 H54 O4 S2
• Calculated formula: C57 H54 O4 S2
• SMILES: s1c(c2cc3C(c4cc(ccc4c3cc2)c2sc(cc2)C=C2C(=O)c3ccccc3C2=O)(CCCCCCCC)CCCCCCCC)ccc1C=C1C(=O)c2ccccc2C1=O
• Title of publication: Indan-1,3-dione electron-acceptor small molecules for solution-processable solar cells: a structure-property correlation
• Authors of publication: Kevin N. Winzenberg; Peter Kemppinen; Fiona H. Scholes; Gavin E. Collis; Ying Shu; Th. Birendra Singh; Ante Bilic; Craig M. Forsyth; Scott E. Watkins
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6307
• a: 12.0144 ± 0.0009 Å
• b: 12.27 ± 0.0008 Å
• c: 16.413 ± 0.0014 Å
• α: 85.003 ± 0.006°
• β: 75.213 ± 0.007°
• γ: 74.553 ± 0.006°
• Cell volume: 2254.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0982
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No