Information card for entry 4002971

Structure parameters

• Formula: C12 H10 Se4
• Calculated formula: C12 H10 Se4
• SMILES: c1c2c([se]cc2[Se]C)cc2c1[se]cc2[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: 8.4327 ± 0.0002 Å
• b: 13.6718 ± 0.0003 Å
• c: 5.46391 ± 0.00014 Å
• α: 90°
• β: 99.7583 ± 0.0016°
• γ: 90°
• Cell volume: 620.82 ± 0.03 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: 0.0563
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No