Information card for entry 1574396

Structure parameters

• Formula: C29 H22.33333 Cl Cu N2 O3.66667
• Calculated formula: C29 H22.3333 Cl Cu N2 O3.66667
• SMILES: [Cu]12(Cl)([O]=C3c4c(ccc5cc(cc(C=C3)c45)c3ccccc3)O1)[n]1ccccc1c1[n]2cccc1.O.O
• Title of publication: Highly efficient phenalenyl–copper bifunctional photoredox catalyst for direct C–H bond arylation of arenes and heteroarenes
• Authors of publication: Paramanik, Krishnendu; Bandopadhyay, Nilaj; Agrawalla, Suraj Kumar; Purohit, Chandra Shekhar; Biswas, Bhaskar; Das, Hari Sankar
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 3325 - 3331
• a: 11.9198 ± 0.0002 Å
• b: 13.4831 ± 0.0002 Å
• c: 22.5889 ± 0.0004 Å
• α: 84.99 ± 0.002°
• β: 84.584 ± 0.001°
• γ: 82.389 ± 0.001°
• Cell volume: 3572.03 ± 0.1 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No