Information card for entry 2018511

Structure parameters

• Chemical name: 4-bromo-1-(dibromoboryl)benzene
• Formula: C6 H4 B Br3
• Calculated formula: C6 H4 B Br3
• SMILES: BrB(Br)c1ccc(Br)cc1
• Title of publication: Structural characteristics of dibromoborylated benzene derivatives
• Authors of publication: Popp, Sebastian; Ruth, Kai; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o226 - o230
• a: 29.446 ± 0.003 Å
• b: 29.446 ± 0.003 Å
• c: 4.0228 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3488 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes