Information card for entry 1554279

Structure parameters

• Formula: C16 H9 N5
• Calculated formula: C16 H9 N5
• SMILES: n1nn(c2c1cccc2)C(=C(C#N)C#N)c1ccccc1
• Title of publication: Metal-free aerobic oxidative direct C–H amination of electron-deficient alkenes via photoredox catalysis
• Authors of publication: Xin, Jing-Rui; He, Yan-Hong; Guan, Zhi
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1684
• a: 17.5111 ± 0.0007 Å
• b: 18.0998 ± 0.0006 Å
• c: 8.8623 ± 0.0003 Å
• α: 90°
• β: 98.023 ± 0.004°
• γ: 90°
• Cell volume: 2781.39 ± 0.17 ų
• Cell temperature: 291.74 ± 0.1 K
• Ambient diffraction temperature: 291.74 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No