Information card for entry 7062459

Structure parameters

• Formula: C36 H34 S2
• Calculated formula: C36 H34 S2
• SMILES: s1cc2c(cccc2c1c1ccc(cc1)C(C)(C)C)c1c2csc(c2ccc1)c1ccc(cc1)C(C)(C)C
• Title of publication: Synthesis of 1,1′-diaryl-4,4′-bibenzo[c]thiophene derivatives with aryl substituents on the thiophene rings by Stille or Suzuki coupling reaction
• Authors of publication: Higashino, Taiki; Hara, Yasuto; Imato, Keiichi; Akiyama, Seiji; Ishida, Mio; Ooyama, Yousuke
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 20
• Pages of publication: 9555 - 9559
• a: 10.3004 ± 0.0002 Å
• b: 11.6368 ± 0.0003 Å
• c: 47.0635 ± 0.0014 Å
• α: 90°
• β: 92.625 ± 0.003°
• γ: 90°
• Cell volume: 5635.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0994
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No