Information card for entry 2201459

Structure parameters

• Chemical name: 4-Bromophenyl 2,3,4,5,6-pentabromophenyl ether
• Formula: C12 H4 Br6 O
• Calculated formula: C12 H4 Br6 O
• SMILES: Brc1ccc(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)cc1
• Title of publication: 4-Bromophenyl 2,3,4,5,6-pentabromophenyl ether
• Authors of publication: Eriksson, Lars; Hu, Jiwei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1147 - o1149
• a: 37.325 ± 0.006 Å
• b: 5.214 ± 0.0006 Å
• c: 7.8782 ± 0.001 Å
• α: 90°
• β: 96.073 ± 0.013°
• γ: 90°
• Cell volume: 1524.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.127
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes