Information card for entry 7109996

Structure parameters

• Formula: C38 H48 N2 O5
• Calculated formula: C38 H48 N2 O5
• SMILES: [O-]C1=C(c2c(O)cc(N(CC(C)C)CC(C)C)cc2O)C(=O)C1=CC1=[N+](c2ccc3c(c2C1(C)C)cccc3)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: 14.5029 ± 0.0004 Å
• b: 16.1542 ± 0.0005 Å
• c: 15.0028 ± 0.0005 Å
• α: 90°
• β: 107.744 ± 0.003°
• γ: 90°
• Cell volume: 3347.69 ± 0.19 ų
• Cell temperature: 143.05 ± 0.1 K
• Ambient diffraction temperature: 143.05 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No