Information card for entry 1502590

Structure parameters

• Formula: C20 H10 N2 S2
• Calculated formula: C20 H10 N2 S2
• SMILES: s1c2c(c3c1cccc3)c1nccnc1c1c3ccccc3sc21
• Title of publication: Synthesis, crystal structures, and electronic properties of nonlinear fused thienoacene semiconductors.
• Authors of publication: Black, Hayden T.; Liu, Shubin; Ashby, Valerie Sheares
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6492 - 6495
• a: 20.3514 ± 0.0003 Å
• b: 3.7882 ± 0.0001 Å
• c: 21.2429 ± 0.0004 Å
• α: 90°
• β: 118.588 ± 0.001°
• γ: 90°
• Cell volume: 1438.06 ± 0.05 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No