Information card for entry 4518903

Structure parameters

• Formula: C8 H6 N2 O2
• Calculated formula: C8 H6 N2 O2
• SMILES: C(#N)Cc1ccc(cc1)N(=O)=O
• Title of publication: Photoinduced Iron-Catalyzed ipso-Nitration of Aryl Halides via Single-Electron Transfer
• Authors of publication: Wu, Cunluo; Bian, Qilong; Ding, Tao; Tang, Mingming; Zhang, Wenkai; Xu, Yuanqing; Liu, Baoying; Xu, Hao; Li, Hai-Bei; Fu, Hua
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 9561 - 9568
• a: 8.4501 ± 0.0015 Å
• b: 5.9208 ± 0.001 Å
• c: 15.748 ± 0.003 Å
• α: 90°
• β: 99.991 ± 0.008°
• γ: 90°
• Cell volume: 775.9 ± 0.2 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.0598
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No