Information card for entry 7060607

Structure parameters

• Formula: C24 H22 O S2
• Calculated formula: C24 H22 O S2
• SMILES: C(=O)(CCCCC)c1ccc(c2ccc(c3cc4ccccc4cc3)s2)s1
• Title of publication: Effect of electron-withdrawing groups on molecular properties of naphthyl and anthryl bithiophenes as potential n-type semiconductors
• Authors of publication: Feriancová, Lucia; Cigáň, Marek; Gmucová, Katarína; Kožíšek, Jozef; Nádaždy, Vojtech; Putala, Martin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9794 - 9804
• a: 41.2198 ± 0.0006 Å
• b: 5.8202 ± 0.0001 Å
• c: 8.0162 ± 0.0002 Å
• α: 90°
• β: 90.988 ± 0.001°
• γ: 90°
• Cell volume: 1922.86 ± 0.06 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: 0.0307
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No