Information card for entry 7247987

Structure parameters

• Chemical name: Coerulein B sulfate
• Formula: C20 H12 O8 S
• Calculated formula: C20 H12 O8 S
• SMILES: S(=O)(=O)([O-])O.[o+]1c2c(c3c4c(cc(O)cc14)C(=O)c1c3cccc1)ccc(O)c2
• Title of publication: Coerulein B: a water-soluble and water-compatible near-infrared photoredox catalyst.
• Authors of publication: Tanioka, Masaru; Oyama, Masaya; Nakajima, Kaito; Mori, Minori; Harada, Mei; Matsuya, Yuji; Kamino, Shinichiro
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 4474 - 4479
• a: 8.175 ± 0.0005 Å
• b: 8.5487 ± 0.0004 Å
• c: 13.274 ± 0.0006 Å
• α: 71.637 ± 0.004°
• β: 81.162 ± 0.004°
• γ: 68.995 ± 0.005°
• Cell volume: 821.05 ± 0.08 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103.15 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: 0.0652
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No