Information card for entry 7107324

Structure parameters

• Formula: C60 H50 N2 O S
• Calculated formula: C26 H19 N5 S
• SMILES: s1c(ccc1N(c1ccc(cc1)C)c1ccc(cc1)C)c1ncc(cn1)C=C(C#N)C#N
• Title of publication: A donor-acceptor-acceptor molecule for vacuum-processed organic solar cells with a power conversion efficiency of 6.4%
• Authors of publication: Li-Yen Lin; Hao-Wu Lin; Yi-Hung Liu; Zheng-Yu Huang; Yu-Ting Lin; Francis Lin; Yi-Hong Chen; Ken-Tsung Wong
• Journal of publication: Chem. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1857
• a: 7.9834 ± 0.0003 Å
• b: 10.1056 ± 0.0004 Å
• c: 14.4674 ± 0.0005 Å
• α: 80.452 ± 0.003°
• β: 79.68 ± 0.003°
• γ: 80.471 ± 0.003°
• Cell volume: 1121.24 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No