Information card for entry 4104203

Structure parameters

• Formula: C50 H56 Br2 N4
• Calculated formula: C50 H56 Br2 N4
• SMILES: c1(cc2C(c3c(c2cc1)c(c1C(c2cc(ccc2c1c3CCCCCCCCCCCC)Br)=C(C#N)C#N)CCCCCCCCCCCC)=C(C#N)C#N)Br
• 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: 8.4993 ± 0.0004 Å
• b: 10.0232 ± 0.0004 Å
• c: 14.3879 ± 0.0006 Å
• α: 76.65 ± 0.003°
• β: 80.592 ± 0.003°
• γ: 66.24 ± 0.003°
• Cell volume: 1088.08 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No