Information card for entry 4001246

Structure parameters

• Formula: C20 H12 S
• Calculated formula: C20 H12 S
• SMILES: c1ccc2c(c1)cc1c(c2)cc2c(c1)c1ccccc1s2
• Title of publication: Anthra[2,3-b]benzo[d]thiophene: An Air-Stable Asymmetric Organic Semiconductor with High Mobility at Room Temperature
• Authors of publication: Du, Chunyan; Guo, Yunlong; Liu, Yunqi; Qiu, Wenfeng; Zhang, Hengjun; Gao, Xike; Liu, Ying; Qi, Ting; Lu, Kun; Yu, Gui
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 4188
• a: 6.2126 ± 0.0012 Å
• b: 28.296 ± 0.006 Å
• c: 7.5789 ± 0.0015 Å
• α: 90°
• β: 90.53 ± 0.03°
• γ: 90°
• Cell volume: 1332.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No