Information card for entry 4002969

Structure parameters

• Formula: C12 H10 S2 Se2
• Calculated formula: C12 H10 S2 Se2
• SMILES: c1c(c2c(cc3c(c[se]c3c2)SC)[se]1)SC
• 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: 14.5203 ± 0.0004 Å
• b: 5.27442 ± 0.00015 Å
• c: 15.8554 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1214.3 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No