Information card for entry 2219687

Structure parameters

• Common name: 2,3,4,5,6-Pentabromophenol
• Chemical name: 2,3,4,5,6-Pentabromophenol
• Formula: C6 H Br5 O
• Calculated formula: C6 H Br5 O
• SMILES: Brc1c(O)c(Br)c(Br)c(Br)c1Br
• Title of publication: 2,3,4,5,6-Pentabromophenol
• Authors of publication: Betz, Richard; Klüfers, Peter; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1921
• a: 32.3058 ± 0.0015 Å
• b: 3.9957 ± 0.0002 Å
• c: 16.1887 ± 0.0008 Å
• α: 90°
• β: 112.118 ± 0.003°
• γ: 90°
• Cell volume: 1935.93 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes