Information card for entry 7124372

Structure parameters

• Formula: C9 H5 Br2 N O
• Calculated formula: C9 H5 Br2 N O
• Title of publication: Visible-Light-Promoted Oxidative Halogenation of Alkynes
• Authors of publication: Li, Yiming; Mou, Tao; Lu, Linglin; Jiang, Xuefeng
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.4093 ± 0.0001 Å
• b: 9.0929 ± 0.0001 Å
• c: 13.3012 ± 0.0002 Å
• α: 90°
• β: 104.141 ± 0.001°
• γ: 90°
• Cell volume: 986.26 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No