Information card for entry 7151945

Structure parameters

• Common name: 3,5,6-Tribromo-1H-indole
• Chemical name: 3,5,6-Tribromo-1H-indole
• Formula: C8 H4 Br3 N
• Calculated formula: C8 H4 Br3 N
• SMILES: c1(c(cc2c(c1)c(c[nH]2)Br)Br)Br
• Title of publication: Regioselective dibromination of methyl indole-3-carboxylate and application in the synthesis of 5,6-dibromoindoles.
• Authors of publication: Parsons, Thomas B.; Ghellamallah, Cédric; Male, Louise; Spencer, Neil; Grainger, Richard S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 5021 - 5023
• a: 8.8688 ± 0.0004 Å
• b: 6.0886 ± 0.0003 Å
• c: 16.8852 ± 0.0008 Å
• α: 90°
• β: 91.443 ± 0.003°
• γ: 90°
• Cell volume: 911.49 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0254
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No