Information card for entry 7063959

Structure parameters

• Formula: C55 H35 Br4 Cl3 N2 O6 S2
• Calculated formula: C55 H35 Br4 Cl3 N2 O6 S2
• Title of publication: Investigating the impact of substitution on the optoelectronic properties of benzothiophenone S,S-dioxide
• Authors of publication: Youssef, Khaled; Allain, Magali; Cougnon, Charles; Levillain, Eric; Melville, Hayley; Sanguinet, Lionel; Gohier, Frédéric
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 35
• Pages of publication: 15096 - 15104
• a: 22.2881 ± 0.0005 Å
• b: 9.303 ± 0.0002 Å
• c: 25.0735 ± 0.0005 Å
• α: 90°
• β: 93.118 ± 0.002°
• γ: 90°
• Cell volume: 5191.2 ± 0.19 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No