Information card for entry 1505883

Structure parameters

• Formula: C14 H8 S2
• Calculated formula: C14 H8 S2
• SMILES: c12sccc2ccc1=c1ccc2c1scc2
• Title of publication: Novel synthesis of bridged phenylthienylethenes and dithienylethenes via Pd-catalyzed double-cyclization reactions of diarylhexadienynes
• Authors of publication: Abdur Rahman, S. M.; Sonoda, Motohiro; Ono, Miyako; Miki, Koji; Tobe, Yoshito
• Journal of publication: Organic Letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1197 - 1200
• a: 7.31 ± 0.03 Å
• b: 10.78 ± 0.02 Å
• c: 14.356 ± 0.016 Å
• α: 90°
• β: 103.2 ± 0.2°
• γ: 90°
• Cell volume: 1101 ± 5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No