Information card for entry 1557589

Structure parameters

• Common name: 2,2',3,4,4',5'-hexabromo-diphenyl ether
• Formula: C12 H4 Br6 O
• Calculated formula: C12 Br6 O
• SMILES: Brc1c(Oc2ccc(Br)c(Br)c2Br)cc(Br)c(Br)c1
• Title of publication: Synthesis and Characterization of Polybrominated Diphenyl Ethers ‒ Unlabelled and Radiolabelled Tetra-, Penta- and Hexabromodiphenyl Ethers
• Authors of publication: Orn, Ulrika; Eriksson, Lars; Jakobsson, Eva; Bergman, Ake
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 802 - 807
• a: 26.07 ± 0.04 Å
• b: 8.848 ± 0.018 Å
• c: 20.62 ± 0.03 Å
• α: 90°
• β: 139.61 ± 0.07°
• γ: 90°
• Cell volume: 3082 ± 10 ų
• Ambient diffraction temperature: 293 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: 0.1147
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No