Information card for entry 4101808

Structure parameters

• Common name: 9
• Formula: C8 H4 O2 S3
• Calculated formula: C8 H4 O2 S3
• SMILES: S1(=O)(=O)c2c(csc2)c2c1csc2
• Title of publication: Cyclic Tetrathiophenes Planarized by Silicon and Sulfur Bridges Bearing Antiaromatic Cyclooctatetraene Core: Syntheses, Structures, and Properties
• Authors of publication: Takeshi Ohmae; Tohru Nishinaga; Mo Wu; Masahiko Iyoda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1066 - 1074
• a: 7.5141 ± 0.0013 Å
• b: 7.8398 ± 0.0014 Å
• c: 15.087 ± 0.003 Å
• α: 90°
• β: 92.208 ± 0.003°
• γ: 90°
• Cell volume: 888.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0497
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No