Information card for entry 2243520

Structure parameters

• Chemical name: 2,4,6-Tribromotoluene
• Formula: C7 H5 Br3
• Calculated formula: C7 H5 Br3
• SMILES: Brc1c(c(Br)cc(Br)c1)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2,6-diiodo-4-nitrotoluene and 2,4,6-tribromotoluene
• Authors of publication: Medjroubi, Mohamed Larbi; Boudjada, Ali; Hamdouni, Noudjoud; Brihi, Ouarda; Jeannin, Olivier; Meinnel, Jean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1391 - 1397
• a: 14.3484 ± 0.0011 Å
• b: 3.9955 ± 0.0003 Å
• c: 15.6975 ± 0.0012 Å
• α: 90°
• β: 110.519 ± 0.002°
• γ: 90°
• Cell volume: 842.83 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes