Information card for entry 7110228

Structure parameters

• Common name: dicyano-isoindigo
• Chemical name: 6,6'-dicyano-N.N'-(1-octyl)isoindigo
• Formula: C34 H40 N4 O2
• Calculated formula: C34 H40 N4 O2
• SMILES: C1(=O)C(=C2\C(=O)N(c3c2ccc(c3)C#N)CCCCCCCC)\c2c(cc(cc2)C#N)N1CCCCCCCC
• Title of publication: Cyanated isoindigos for n-type and ambipolar organic thin film transistors
• Authors of publication: Wan Yue; Tao He; Matthias Stolte; Marcel Gsanger; Frank Wurthner
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 545
• a: 5.2943 ± 0.0004 Å
• b: 9.7777 ± 0.0008 Å
• c: 14.786 ± 0.0012 Å
• α: 107.491 ± 0.002°
• β: 90.824 ± 0.002°
• γ: 93.038 ± 0.002°
• Cell volume: 728.63 ± 0.1 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: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No