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Information card for entry 2020629
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| Coordinates | 2020629.cif |
|---|---|
| Structure factors | 2020629.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(3,4,5-tribromopyrazol-1-yl)phosphine oxide |
|---|---|
| Formula | C9 Br9 N6 O P |
| Calculated formula | C9 Br9 N6 O P |
| SMILES | Brc1nn(P(=O)(n2nc(Br)c(Br)c2Br)n2nc(Br)c(Br)c2Br)c(Br)c1Br |
| Title of publication | A new synthetic route to the electron-deficient ligand tris(3,4,5-tribromopyrazol-1-yl)phosphine oxide |
| Authors of publication | Nicolas, Emmanuel; Cheisson, Thibault; de Jong, G. Bas; Tazelaar, Cornelis G. J.; Slootweg, J. Chris |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 846 - 849 |
| a | 17.0187 ± 0.0005 Å |
| b | 9.7329 ± 0.0002 Å |
| c | 25.7877 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4271.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.1488 |
| Weighted residual factors for all reflections included in the refinement | 0.1655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188956 (current) | 2016-12-06 | cif/ Updating files of 2020629 Original log message: Adding full bibliography for 2020629.cif. |
2020629.cif 2020629.hkl |
| 187002 | 2016-10-07 | cif/ hkl/ Adding structures of 2020629 via cif-deposit CGI script. |
2020629.cif 2020629.hkl |
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Users of the data should acknowledge the original authors of the
structural data.