Information card for entry 4104204

Structure parameters

• Formula: C50 H45 Br2 Cl3 N4
• Calculated formula: C50 H45 Br2 Cl3 N4
• SMILES: Brc1cc2C(c3cc4c5cc6C(c7cc(Br)ccc7c6cc5C(c4cc3c2cc1)(CCCCCCCC)CCCCCCCC)=C(C#N)C#N)=C(C#N)C#N.ClC(Cl)Cl
• Title of publication: Design, Synthesis, and Characterization of Ladder-Type Molecules and Polymers. Air-Stable, Solution-Processablen-Channel and Ambipolar Semiconductors for Thin-Film Transistors via Experiment and Theory
• Authors of publication: Hakan Usta; Chad Risko; Zhiming Wang; Hui Huang; Murat K. Deliomeroglu; Aleksandr Zhukhovitskiy; Antonio Facchetti; Tobin J. Marks
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5586 - 5608
• a: 22.2091 ± 0.0006 Å
• b: 22.2174 ± 0.0007 Å
• c: 36.397 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17959.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No