Information card for entry 7063739

Structure parameters

• Chemical name: C56H28B2F4N6S8
• Formula: C28 H14 B F2 N3 S4
• Calculated formula: C28 H14 B F2 N3 S4
• Title of publication: Synthesis, photophysics and photosensitizing hydrogen evolution of a near-infrared heavy-atom-free sensitizer
• Authors of publication: Lin, Ming-Sui; Nie, Qing-Bin; Chen, Jia-Nan; Liu, Ze-Yu; Wu, Qiao-Yu; Liu, Xiao-Feng; Liu, Chao; Pan, Zhong-Hua; Xiao, Wang-Chuan; Luo, Geng-Geng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 7647 - 7654
• a: 19.6846 ± 0.0002 Å
• b: 18.4122 ± 0.0001 Å
• c: 29.7761 ± 0.0002 Å
• α: 90°
• β: 104.507 ± 0.001°
• γ: 90°
• Cell volume: 10447.9 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No