Information card for entry 4117615

Structure parameters

• Formula: C38 H40 Cl6 N6 O2 S2
• Calculated formula: C38 H40 Cl6 N6 O2 S2
• SMILES: C1C(=C2C3=C(C(=C4C=CC(=C(C#N)C#N)S4)N(C3=O)C[C@@H](CC)CCCC)C(=O)N2C[C@H](CC)CCCC)SC(=C(C#N)C#N)C=1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Diketopyrrolopyrrole-Containing Quinoidal Small Molecules for High-Performance, Air-Stable, and Solution-Processable n-Channel Organic Field-Effect Transistors
• Authors of publication: Yali Qiao; Yunlong Guo; Chunmeng Yu; Fengjiao Zhang; Wei Xu; Yunqi Liu; Daoben Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4084 - 4087
• a: 8.3652 ± 0.0017 Å
• b: 10.028 ± 0.002 Å
• c: 14.09 ± 0.003 Å
• α: 98.36 ± 0.03°
• β: 104.82 ± 0.03°
• γ: 109.95 ± 0.03°
• Cell volume: 1038.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No