Information card for entry 7247988

Structure parameters

• Chemical name: CB-OTf
• Formula: C21 H9 F3 O6 S
• Calculated formula: C21 H9 F3 O6 S
• SMILES: S(=O)(=O)(Oc1cc2OC3C(=C4c2c(C(=O)c2c4cccc2)c1)C=CC(=O)C=3)C(F)(F)F
• 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: 5.7811 ± 0.0001 Å
• b: 12.0613 ± 0.0004 Å
• c: 12.5328 ± 0.0003 Å
• α: 100.454 ± 0.002°
• β: 90.274 ± 0.002°
• γ: 98.211 ± 0.002°
• Cell volume: 850.14 ± 0.04 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No