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Information card for entry 4122857
Preview
| Coordinates | 4122857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H36 B N2 O6 Re |
|---|---|
| Calculated formula | C32 H36 B N2 O6 Re |
| SMILES | [Re](C#[O])(C#[O])(C(=O)B1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)(C#[O])(C#[O])C#[O] |
| Title of publication | Circumventing redox chemistry: synthesis of transition metal boryl complexes from a boryl nucleophile by decarbonylation. |
| Authors of publication | Frank, René; Howell, James; Tirfoin, Rémi; Dange, Deepak; Jones, Cameron; Mingos, D Michael P; Aldridge, Simon |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 44 |
| Pages of publication | 15730 - 15741 |
| a | 10.5864 ± 0.0002 Å |
| b | 16.1312 ± 0.0004 Å |
| c | 20.7425 ± 0.0005 Å |
| α | 69.554 ± 0.002° |
| β | 78.5898 ± 0.0019° |
| γ | 85.9673 ± 0.0018° |
| Cell volume | 3253.47 ± 0.14 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for all reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0004 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4122857.cif |
| 127038 | 2014-11-12 | cif/ Updating files of 4122854, 4122855, 4122856, 4122857, 4122858, 4122859, 4122860, 4122861, 4122862, 4122863 Original log message: Adding full bibliography for 4122854--4122863.cif. |
4122857.cif |
| 126027 | 2014-10-30 | cif/ Adding structures of 4122854, 4122855, 4122856, 4122857, 4122858, 4122859, 4122860, 4122861, 4122862, 4122863 via cif-deposit CGI script. |
4122857.cif |
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Users of the data should acknowledge the original authors of the
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