Information card for entry 1575581

Structure parameters

• Formula: C106 H78 Cl3 N4 O4 S6
• Calculated formula: C106 H78 Cl3 N4 O4 S6
• Title of publication: π-Bridge Engineering Strategy: Tailoring S-Xanthene Dyes with Strong Absorption for High-Efficiency Photothermal Therapy
• Authors of publication: Zhao, Yu; Zhang, Rui-Rui; Wang, Nan; Tian, Xiao-Li; Zhang, Li-Na; Xia, Wen-Li; Wang, Zhouyu; Yu, Xiao-Qi; Li, Kun
• Journal of publication: Materials Horizons
• Year of publication: 2025
• a: 7.3793 ± 0.0002 Å
• b: 25.8344 ± 0.0005 Å
• c: 13.6816 ± 0.0003 Å
• α: 90°
• β: 95.547 ± 0.002°
• γ: 90°
• Cell volume: 2596.04 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2749
• Weighted residual factors for all reflections included in the refinement: 0.2794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.297
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No