Information card for entry 4102729

Structure parameters

• Common name: C6-BDTEs
• Chemical name: C6-BDTEs
• Formula: C28 H30 N2 O4 S2
• Calculated formula: C28 H30 N2 O4 S2
• SMILES: C1(/C=C2C(s1)=CC1=C/C(=C(\C#N)C(=O)OCCCCCC)SC1=C2)=C(/C#N)C(=O)OCCCCCC
• Title of publication: ((Alkyloxy)carbonyl)cyanomethylene-Substituted Thienoquinoidal Compounds: a New Class of Soluble n-Channel Organic Semiconductors for Air-Stable Organic Field-Effect Transistors
• Authors of publication: Yuki Suzuki; Eigo Miyazaki; Kazuo Takimiya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10453 - 10466
• a: 4.755 ± 0.0013 Å
• b: 36.91 ± 0.01 Å
• c: 7.954 ± 0.002 Å
• α: 90 ± 0.004°
• β: 105.846 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 1342.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No