Information card for entry 4514786

Structure parameters

• Formula: C16 H12 N2
• Calculated formula: C16 H12 N2
• SMILES: N#Cc1ccc(cc1)Cc1c[nH]c2c1cccc2
• Title of publication: Involving Single-Atom Silver(0) in Selective Dehalogenation by AgF under Visible-Light Irradiation
• Authors of publication: Wu, Wenli; Cui, Enxin; Zhang, Yun; Zhang, Chen; Zhu, Feng; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6335
• a: 7.5559 ± 0.0005 Å
• b: 13.9087 ± 0.0012 Å
• c: 11.4271 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1200.91 ± 0.15 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.1656
• Weighted residual factors for significantly intense reflections: 0.3673
• Weighted residual factors for all reflections included in the refinement: 0.394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.791
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No