Information card for entry 2201651

Structure parameters

• Chemical name: 2,3,4,5,6-Pentabromophenyl phenyl ether
• Formula: C12 H5 Br5 O
• Calculated formula: C12 H5 Br5 O
• SMILES: Brc1c(Oc2ccccc2)c(Br)c(Br)c(Br)c1Br
• Title of publication: 2,3,4,5,6-Pentabromophenyl phenyl ether
• Authors of publication: Eriksson, Lars; Hu, Jiwei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o794 - o796
• a: 11.579 ± 0.004 Å
• b: 5.3284 ± 0.0011 Å
• c: 24.133 ± 0.006 Å
• α: 90°
• β: 102.66 ± 0.03°
• γ: 90°
• Cell volume: 1452.7 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes