Information card for entry 4003127

Structure parameters

• Formula: C39 H40 N2 O5
• Calculated formula: C39 H40 N2 O5
• SMILES: OC1=CC(=[N+]2[C@@H]3CCC[C@@H]3c3c4ccccc4ccc23)C=C(O)C1=C1C(=O)C(=C1[O-])c1c(O)cc(N(CCCC)CCCC)cc1.OC1=CC(=[N+]2[C@H]3CCC[C@H]3c3c4ccccc4ccc23)C=C(O)C1=C1C(=O)C(=C1[O-])c1c(O)cc(N(CCCC)CCCC)cc1
• Title of publication: Performance, Morphology, and Charge Recombination Correlations in Ternary Squaraine Solar Cells
• Authors of publication: Chen, Yao; Yang, Lin; Wu, Jianglin; Wang, Gang; Huang, Wei; Melkonyan, Ferdinand S.; Lu, Zhiyun; Huang, Yan; Marks, Tobin J.; Facchetti, Antonio
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 6810
• a: 33.1112 ± 0.0016 Å
• b: 5.2976 ± 0.0003 Å
• c: 17.5164 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3072.5 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 102.75 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No