Information card for entry 7055192

Structure parameters

• Formula: C28 H12 F6 N4 O2 S4
• Calculated formula: C28 H12 F6 N4 O2 S4
• SMILES: c12nsnc1c(c1c(c2c2ccc(c3ccc(OC(F)(F)F)cc3)s2)nsn1)c1ccc(c2ccc(OC(F)(F)F)cc2)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: 40.73 ± 0.07 Å
• b: 9.045 ± 0.015 Å
• c: 7.129 ± 0.012 Å
• α: 90°
• β: 95.19 ± 0.03°
• γ: 90°
• Cell volume: 2616 ± 8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1696
• Residual factor for significantly intense reflections: 0.1264
• Weighted residual factors for significantly intense reflections: 0.298
• Weighted residual factors for all reflections included in the refinement: 0.3288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No