Information card for entry 7063960

Structure parameters

• Formula: C55 H31 Br4 Cl3 N2 O6 S2
• Calculated formula: C54 H30 Br4 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: 6.6893 ± 0.0002 Å
• b: 8.732 ± 0.0003 Å
• c: 21.3446 ± 0.0007 Å
• α: 84.892 ± 0.003°
• β: 87.066 ± 0.003°
• γ: 87.26 ± 0.003°
• Cell volume: 1239.01 ± 0.07 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1112
• 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: No
• Has Fobs: No