Information card for entry 4101805

Structure parameters

• Common name: 3b
• Formula: C28 H36 O4 S6 Si4
• Calculated formula: C28 H36 O4 S6 Si4
• SMILES: c12c3c([Si](C)(C)C)sc2c2c4c(c(s2)[Si](C)(C)C)S(=O)(=O)c2c4c(c4c1c(S3(=O)=O)c(s4)[Si](C)(C)C)sc2[Si](C)(C)C
• 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: 6.4045 ± 0.0019 Å
• b: 10.484 ± 0.003 Å
• c: 26.798 ± 0.008 Å
• α: 90°
• β: 90.94 ± 0.005°
• γ: 90°
• Cell volume: 1799.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No