Information card for entry 7240411

Structure parameters

• Formula: C20 H14 N2
• Calculated formula: C20 H14 N2
• SMILES: n1c2ccccc2nc(c1c1ccccc1)c1ccccc1
• Title of publication: Visible light-induced aerobic oxidation of diarylalkynes to α-diketones catalyzed by copper-superoxo at room temperature
• Authors of publication: Charpe, Vaibhav Pramod; Sagadevan, Arunachalam; Hwang, Kuo Chu
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 4426 - 4432
• a: 6.0178 ± 0.0013 Å
• b: 10.934 ± 0.002 Å
• c: 22.509 ± 0.005 Å
• α: 90°
• β: 95.035 ± 0.004°
• γ: 90°
• Cell volume: 1475.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No