Information card for entry 7063203

Structure parameters

• Chemical name: 1,1',3,3'-PhtBu-4,4?-BBT
• Formula: C57 H60 Cl2 S2
• Calculated formula: C57 H60 Cl2 S2
• Title of publication: Synthesis, optical and electrochemical properties of 1,1',3,3'-tetraaryl-4,4'-bibenzo[c]thiophene derivatives with same or different aryl substituents on the thiophene rings
• Authors of publication: Hara, Yasuto; Kozuka, Kumpei; Imato, Keiichi; Akiyama, Seiji; Ishida, Mio; Ooyama, Yousuke
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 14.4868 ± 0.0003 Å
• b: 15.5221 ± 0.0005 Å
• c: 22.5994 ± 0.0006 Å
• α: 75.521 ± 0.002°
• β: 80.754 ± 0.002°
• γ: 84.376 ± 0.002°
• Cell volume: 4847.6 ± 0.2 ų
• Cell temperature: 100.04 ± 0.11 K
• Ambient diffraction temperature: 100.04 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No