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Information card for entry 4122858
Preview
| Coordinates | 4122858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H36 B N2 O5 Re |
|---|---|
| Calculated formula | C31 H36 B N2 O5 Re |
| SMILES | B1(N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)[Re](C#[O])(C#[O])(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 | 11.2399 ± 0.0001 Å |
| b | 13.8423 ± 0.0001 Å |
| c | 20.2363 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3148.49 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 63 |
| Hermann-Mauguin space group symbol | C m c m |
| Hall space group symbol | -C 2c 2 |
| Residual factor for all reflections | 0.0183 |
| Residual factor for significantly intense reflections | 0.0183 |
| Weighted residual factors for all reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections included in the refinement | 0.0483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0251 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4122858.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. |
4122858.cif |
| 126027 | 2014-10-30 | cif/ Adding structures of 4122854, 4122855, 4122856, 4122857, 4122858, 4122859, 4122860, 4122861, 4122862, 4122863 via cif-deposit CGI script. |
4122858.cif |
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Users of the data should acknowledge the original authors of the
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