Information card for entry 4001716

Structure parameters

• Formula: C48 H50 N2 O2 S4
• Calculated formula: C48 H50 N2 O2 S4
• SMILES: CCCCC(CN1C(=O)/C(=C/2C=C(N(C2=O)CC(CCCC)CC)c2ccc(s2)c2cc3c(s2)cccc3)C=C1c1ccc(s1)c1cc2c(s1)cccc2)CC
• Title of publication: New Donor‒Acceptor‒Donor Molecules with Pechmann Dye as the Core Moiety for Solution-Processed Good-Performance Organic Field-Effect Transistors
• Authors of publication: Cai, Zhengxu; Guo, Yunlong; Yang, Sifen; Peng, Qian; Luo, Hewei; Liu, Zitong; Zhang, Guanxin; Liu, Yunqi; Zhang, Deqing
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 471
• a: 9.629 ± 0.0019 Å
• b: 9.9 ± 0.002 Å
• c: 12.559 ± 0.003 Å
• α: 74.57 ± 0.03°
• β: 84.4 ± 0.03°
• γ: 62.82 ± 0.03°
• Cell volume: 1026.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1088
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No