Information card for entry 7055193

Structure parameters

• Formula: C28 H12 F6 N4 O2 S4
• Calculated formula: C28 H12 F6 N4 O2 S4
• SMILES: c12c(nsn2)C(c2c(C1c1ccc(c3cc(OC(F)(F)F)ccc3)s1)nsn2)c1ccc(c2cc(OC(F)(F)F)ccc2)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: 4.8806 ± 0.0019 Å
• b: 6.618 ± 0.003 Å
• c: 20.996 ± 0.01 Å
• α: 96.69 ± 0.03°
• β: 94.33 ± 0.04°
• γ: 103.15 ± 0.03°
• Cell volume: 652.2 ± 0.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No