Information card for entry 2011635

Structure parameters

• Common name: decabromodiphenyl ether
• Chemical name: 1-(2,3,4,5,6-pentabromophenoxy)-2,3,4,5,6-pentabromobenzene
• Formula: C12 Br10 O
• Calculated formula: C12 Br10 O
• SMILES: Brc1c(Br)c(Br)c(Br)c(Br)c1Oc1c(Br)c(Br)c(Br)c(Br)c1Br
• Title of publication: Rerefinement of decabromodiphenyl ether from new area-detector data
• Authors of publication: Mrse, Anthony A.; Watkins, Steven F.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e576 - e577
• a: 8.307 ± 0.0005 Å
• b: 8.9554 ± 0.0004 Å
• c: 14.3472 ± 0.0008 Å
• α: 80.407 ± 0.003°
• β: 84.441 ± 0.002°
• γ: 63.194 ± 0.002°
• Cell volume: 939.02 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes