Information card for entry 4516853

Structure parameters

• Formula: C13 H11 Br2 N
• Calculated formula: C13 H11 Br2 N
• SMILES: BrC(=C\c1[nH+]cccc1)/c1ccccc1.[Br-]
• Title of publication: Hydrohalogenation of Ethynylpyridines Involving Nucleophilic Attack of a Halide Ion.
• Authors of publication: Muragishi, Kengo; Asahara, Haruyasu; Nishiwaki, Nagatoshi
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1265 - 1272
• a: 7.51 ± 0.005 Å
• b: 18.28 ± 0.006 Å
• c: 9.683 ± 0.004 Å
• α: 90°
• β: 107.65 ± 0.04°
• γ: 90°
• Cell volume: 1266.7 ± 1.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No