Information card for entry 4002968

Structure parameters

• Formula: C12 H10 Se4
• Calculated formula: C12 H10 Se4
• SMILES: c12c(c(c[se]1)[Se]C)cc1c(c2)c(c[se]1)[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: 8.60863 ± 0.00016 Å
• b: 14.2697 ± 0.0003 Å
• c: 5.32468 ± 0.0001 Å
• α: 90°
• β: 100.651 ± 0.0007°
• γ: 90°
• Cell volume: 642.83 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0347
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No