Information card for entry 7055191

Structure parameters

• Formula: C28 H12 F6 N4 S4
• Calculated formula: C28 H12 F6 N4 S4
• SMILES: s1nc2C(c3c(C(c2n1)c1sc(cc1)c1c(cccc1)C(F)(F)F)nsn3)c1sc(cc1)c1c(cccc1)C(F)(F)F
• Title of publication: Crystal structure and modeled charge carrier mobility of benzobis(thiadiazole) derivatives
• Authors of publication: Mamada, Masashi; Fujita, Harunori; Kakita, Kazuaki; Shima, Hidetaka; Yoneda, Yasuhiro; Tanaka, Yasuhiro; Tokito, Shizuo
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 1403
• a: 4.859 ± 0.004 Å
• b: 22.931 ± 0.018 Å
• c: 22.781 ± 0.018 Å
• α: 90°
• β: 92.026 ± 0.012°
• γ: 90°
• Cell volume: 2537 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0955
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No