Information card for entry 4002970

Structure parameters

• Formula: C12 H10 S2 Se2
• Calculated formula: C12 H10 S2 Se2
• SMILES: c1c([Se]C)c2cc3c(cc2s1)c(cs3)[Se]C
• Title of publication: Selenium-Substituted β-Methylthiobenzo[1,2-b:4,5-b′]dithiophenes: Synthesis, Packing Structure, and Transport Properties
• Authors of publication: Takenaka, Hiroyuki; Ogaki, Takuya; Wang, Chengyuan; Kawabata, Kohsuke; Takimiya, Kazuo
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6696
• a: 5.32021 ± 0.0001 Å
• b: 7.28902 ± 0.00017 Å
• c: 8.31911 ± 0.00019 Å
• α: 81.0598 ± 0.0015°
• β: 80.9249 ± 0.0015°
• γ: 71.7042 ± 0.0013°
• Cell volume: 300.53 ± 0.012 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No