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Information card for entry 7108842
Preview
| Coordinates | 7108842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H17 Br2 Cl2 P |
|---|---|
| Calculated formula | C18 H15 Br2 P |
| Title of publication | Direct evidence of a multicentre halogen bond: unexpected contraction of the P-XXX-P fragment in triphenylphosphine dihalides |
| Authors of publication | Kirill Nikitin; Helge Muller-Bunz; Declan Gilheany |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 14 |
| Pages of publication | 1434 - 1436 |
| a | 16.1626 ± 0.0002 Å |
| b | 16.1626 ± 0.0002 Å |
| c | 16.1626 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4222.15 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.