Information card for entry 1516674

Structure parameters

• Formula: C20 H8 O2 S2
• Calculated formula: C20 H8 O2 S2
• SMILES: O=C1c2sc3c(c2c2c1cccc2)sc1c3c2ccccc2C1=O
• Title of publication: Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials
• Authors of publication: Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3627
• a: 12.983 ± 0.004 Å
• b: 3.9148 ± 0.0012 Å
• c: 14.969 ± 0.004 Å
• α: 90°
• β: 111.93 ± 0.02°
• γ: 90°
• Cell volume: 705.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1084
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No