Information card for entry 1513393

Structure parameters

• Formula: C23 H16 S
• Calculated formula: C23 H16 S
• SMILES: S(c1c(c2c3ccc4cccc5c4c3c(cc5)cc2)cccc1)C
• Title of publication: Synthesis, Structure, and Opto-electronic Properties of Regioisomeric Pyrene-Thienoacenes.
• Authors of publication: Zhang, Shiqian; Qiao, Xiaolan; Chen, Ying; Wang, Yuanyuan; Edkins, Robert M.; Liu, Zhiqiang; Li, Hongxiang; Fang, Qi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 342 - 345
• a: 10.5239 ± 0.0003 Å
• b: 15.5809 ± 0.0004 Å
• c: 10.0994 ± 0.0003 Å
• α: 90°
• β: 98.234 ± 0.002°
• γ: 90°
• Cell volume: 1638.95 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No