Information card for entry 1506890

Structure parameters

• Formula: C12 H10 S3
• Calculated formula: C12 H6 S3
• SMILES: s1c2c3c(scc3)c3c(scc3)c2cc1
• Title of publication: Planarized star-shaped oligothiophenes with enhanced pi-electron delocalization.
• Authors of publication: Nicolas, Yohann; Blanchard, Philippe; Levillain, Eric; Allain, Magali; Mercier, Nicolas; Roncali, Jean
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 273 - 276
• a: 8.8733 ± 0.0008 Å
• b: 11.502 ± 0.001 Å
• c: 11.502 ± 0.001 Å
• α: 90°
• β: 112.22 ± 0.01°
• γ: 90°
• Cell volume: 1086.73 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No