Information card for entry 1532459

Structure parameters

• Common name: EBTT-C6
• Formula: C28 H32 S3
• Calculated formula: C28 H32 S3
• SMILES: s1ccc2c1c1sc3c(c1cc2CCCCCC)cc(c1c3scc1)CCCCCC
• 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: 7.769 ± 0.003 Å
• b: 12.591 ± 0.004 Å
• c: 12.753 ± 0.004 Å
• α: 93.524 ± 0.003°
• β: 98.169 ± 0.006°
• γ: 101.228 ± 0.006°
• Cell volume: 1206.1 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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 all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No