Information card for entry 7120570

Structure parameters

• Formula: C12 H10 S4
• Calculated formula: C12 H10 S4
• Title of publication: Methylthionated benzo[1,2-b:4,5-b′]dithiophenes: a model study to control packing structures and molecular orientation in thienoacene-based organic semiconductors
• Authors of publication: Wang, Chengyuan; Nakamura, Hiroshi; Sugino, Hiroyoshi; Takimiya, Kazuo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 5.82323 ± 0.00018 Å
• b: 7.7052 ± 0.0003 Å
• c: 14.068 ± 0.0005 Å
• α: 78.199 ± 0.002°
• β: 84.691 ± 0.0018°
• γ: 88.49 ± 0.0019°
• Cell volume: 615.21 ± 0.04 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2904
• Weighted residual factors for all reflections included in the refinement: 0.3803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.456
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No