Information card for entry 7112684

Structure parameters

• Common name: Anthra[2,3-c:7,6-c']dithiophene-5,11-dione
• Formula: C18 H8 O2 S2
• Calculated formula: C18 H8 O2 S2
• SMILES: c1scc2c1cc1C(=O)c3c(cc4cscc4c3)C(=O)c1c2
• Title of publication: Non-classical heteroacenes: synthesis and properties of anthra[2,3-c:6,7-c']dithiophene derivatives
• Authors of publication: Djukic, Brandon; Perepichka, Dmitrii F.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 12619 - 12621
• a: 6.25 ± 0.0009 Å
• b: 5.4472 ± 0.0007 Å
• c: 19.18 ± 0.02 Å
• α: 90°
• β: 99.046 ± 0.009°
• γ: 90°
• Cell volume: 644.9 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1019
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2623
• Weighted residual factors for all reflections included in the refinement: 0.2756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7107085
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No