Information card for entry 7109456

Structure parameters

• Formula: C57 H54 O4 S2
• Calculated formula: C57 H54 O4 S2
• SMILES: s1c(c2cc3C(c4cc(ccc4c3cc2)c2sc(cc2)/C=C2/C(=O)c3ccccc3C2=O)(C[C@@H](CCCC)CC)C[C@@H](CCCC)CC)ccc1/C=C\1C(=O)c2ccccc2C1=O.s1c(c2cc3C(c4cc(ccc4c3cc2)c2sc(cc2)/C=C2/C(=O)c3ccccc3C2=O)(C[C@H](CCCC)CC)C[C@H](CCCC)CC)ccc1/C=C\1C(=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: 9.4579 ± 0.0009 Å
• b: 14.041 ± 0.002 Å
• c: 18.191 ± 0.003 Å
• α: 103.997 ± 0.014°
• β: 100.11 ± 0.011°
• γ: 98.796 ± 0.011°
• Cell volume: 2258.8 ± 0.6 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: 0.0847
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No