Information card for entry 1574394

Structure parameters

• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• SMILES: O=N(=O)c1ccc(cc1)c1c(ccc(c1)C)C
• 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: 6.6579 ± 0.0002 Å
• b: 22.13 ± 0.0005 Å
• c: 7.8468 ± 0.0002 Å
• α: 90°
• β: 101.462 ± 0.003°
• γ: 90°
• Cell volume: 1133.08 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No