Information card for entry 7055190

Structure parameters

• Formula: C28 H12 F6 N4 S4
• Calculated formula: C28 H12 F6 N4 S4
• SMILES: c12c(c3ccc(s3)c3cc(ccc3)C(F)(F)F)c3c(c(c2nsn1)c1ccc(c2cc(ccc2)C(F)(F)F)s1)nsn3
• 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: 5.0599 ± 0.0008 Å
• b: 6.4683 ± 0.0013 Å
• c: 20.014 ± 0.003 Å
• α: 93.915 ± 0.015°
• β: 97.142 ± 0.013°
• γ: 102.709 ± 0.014°
• Cell volume: 630.93 ± 0.19 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 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: 0.0755
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No