Information card for entry 7109997

Structure parameters

• Formula: C42 H38 N2 O5
• Calculated formula: C42 H38 N2 O5
• SMILES: O=C1C(C([O-])=C1c1c(O)cc(n2c3ccccc3c3ccccc23)cc1O)=CC1=[N+](c2c(C1(C)C)c1ccccc1cc2)CCCC.OC
• Title of publication: Novel high performance asymmetrical squaraines for small molecule organic solar cells with a high open circuit voltage of 1.12 V
• Authors of publication: Daobin Yang; Qianqian Yang; Lin Yang; Qian Luo; Yan Huang; Zhiyun Lu; Suling Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10465
• a: 19.297 ± 0.002 Å
• b: 14.3767 ± 0.0017 Å
• c: 24.546 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6809.7 ± 1.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No