Information card for entry 1555686

Structure parameters

• Formula: C39 H28 F6 N4 S2
• Calculated formula: C39 H28 F6 N4 S2
• SMILES: s1c(c2ccc3c(C(c4c3ccc(c4)c3sc(cc3)C(=C(C#N)C#N)C(F)(F)F)(CCCC)CCCC)c2)ccc1C(=C(C#N)C#N)C(F)(F)F
• Title of publication: Electron-Accepting π-Conjugated Molecules with Fluorine-Containing Dicyanovinylidene as Terminal Groups: Synthesis, Properties, and Semiconducting Characteristics.
• Authors of publication: Ie, Yutaka; Uchida, Ayana; Kawaguchi, Nana; Nitani, Masashi; Tada, Hirokazu; Kakiuchi, Fumitoshi; Aso, Yoshio
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4320 - 4323
• a: 11.286 ± 0.0002 Å
• b: 12.0729 ± 0.0002 Å
• c: 13.6655 ± 0.001 Å
• α: 86.182 ± 0.006°
• β: 69.301 ± 0.005°
• γ: 85.413 ± 0.006°
• Cell volume: 1734.75 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No