Information card for entry 7055189

Structure parameters

• Formula: C28 H12 F6 N4 S4
• Calculated formula: C28 H12 F6 N4 S4
• SMILES: c12nsnc1c(c1c(c2c2ccc(c3ccc(cc3)C(F)(F)F)s2)nsn1)c1ccc(c2ccc(cc2)C(F)(F)F)s1
• 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: 38.562 ± 0.008 Å
• b: 9.0853 ± 0.0019 Å
• c: 7.0499 ± 0.0015 Å
• α: 90°
• β: 92.608 ± 0.011°
• γ: 90°
• Cell volume: 2467.4 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No