Information card for entry 7247986

Structure parameters

• Chemical name: Coerulein B
• Formula: C20 H10 O4
• Calculated formula: C20 H10 O4
• SMILES: O1c2c3C(=C4C1=CC(=O)C=C4)c1c(C(=O)c3cc(O)c2)cccc1
• 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: 13.7163 ± 0.0005 Å
• b: 11.38 ± 0.0003 Å
• c: 18.1174 ± 0.0005 Å
• α: 90°
• β: 104.795 ± 0.003°
• γ: 90°
• Cell volume: 2734.21 ± 0.15 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103.15 K
• Number of distinct elements: 3
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No