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Information card for entry 2011635
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| Coordinates | 2011635.cif |
|---|---|
| Structure factors | 2011635.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
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