Information card for entry 2012342

Structure parameters

• Common name: Tetrabromo bisphenol A
• Chemical name: 3,3',5,5'-Tetrabromo-4,4'-dihydroxy-diphenyl-dimethyl-methane
• Formula: C15 H12 Br4 O2
• Calculated formula: C15 H12 Br4 O2
• SMILES: CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C
• Title of publication: 2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol, 2,2',6-tribromo-4,4'-propane-2,2-diyldiphenol and 2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol
• Authors of publication: Eriksson, Johan; Eriksson, Lars
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1308 - 1312
• a: 12.0038 ± 0.0016 Å
• b: 12.0038 ± 0.0016 Å
• c: 11.618 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes