Information card for entry 1516673

Structure parameters

• Formula: C18 H8 O2 S
• Calculated formula: C18 H8 O2 S
• SMILES: s1c2C(=O)c3ccccc3c2c2c3ccccc3C(=O)c12
• 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: 15.913 ± 0.006 Å
• b: 11.398 ± 0.004 Å
• c: 6.921 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1255.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No