Information card for entry 1532461

Structure parameters

• Common name: EBTT
• Formula: C16 H8 S3
• Calculated formula: C16 H8 S3
• SMILES: s1c2c3sccc3ccc2c2ccc3ccsc3c12
• Title of publication: Synthesis and Properties of Ethene-Bridged Terthiophenes.
• Authors of publication: Mitsudo, Koichi; Sato, Hidehiko; Yamasaki, Arata; Kamimoto, Natsuyo; Goto, Jun; Mandai, Hiroki; Suga, Seiji
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4858 - 4861
• a: 13.033 ± 0.007 Å
• b: 3.916 ± 0.002 Å
• c: 24.464 ± 0.013 Å
• α: 90°
• β: 103.214 ± 0.008°
• γ: 90°
• Cell volume: 1215.5 ± 1.1 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No