Information card for entry 1516672

Structure parameters

• Formula: C44 H50 S3 Si2
• Calculated formula: C44 H50 S3 Si2
• SMILES: CC([Si](C(C)C)(C(C)C)C#CC1=C2SC3C(=C2c2c1cccc2)SC1C=3SC2=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c(C=12)cccc3)C
• 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: 7.5217 ± 0.0004 Å
• b: 14.0563 ± 0.0008 Å
• c: 20.336 ± 0.0011 Å
• α: 73.188 ± 0.004°
• β: 81.718 ± 0.004°
• γ: 82.685 ± 0.004°
• Cell volume: 2028.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No