Information card for entry 1516750

Structure parameters

• Formula: C14 H8 S2
• Calculated formula: C14 H8 S2
• SMILES: S1C2C(=C3C=CC4=C3SC=C4)C=CC=2C=C1
• 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: 7.169 ± 0.001 Å
• b: 17.422 ± 0.003 Å
• c: 17.421 ± 0.002 Å
• α: 87.315 ± 0.007°
• β: 83.118 ± 0.006°
• γ: 83.334 ± 0.007°
• Cell volume: 2144.4 ± 0.5 ų
• Cell temperature: 114.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1505884
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No