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Information card for entry 4122854
Preview
| Coordinates | 4122854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H88 B2 Br2 Mn2 N4 O2 |
|---|---|
| Calculated formula | C60 H88 B2 Br2 Mn2 N4 O2 |
| SMILES | [Br]1[Mn](B2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([O]2CCCC2)[Br][Mn]1(B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1 |
| 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 | 10.4142 ± 0.0004 Å |
| b | 22.9367 ± 0.0007 Å |
| c | 13.8197 ± 0.0007 Å |
| α | 90° |
| β | 106.992 ± 0.005° |
| γ | 90° |
| Cell volume | 3157 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4122854.cif |
| 179030 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28. |
4122854.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. |
4122854.cif |
| 126027 | 2014-10-30 | cif/ Adding structures of 4122854, 4122855, 4122856, 4122857, 4122858, 4122859, 4122860, 4122861, 4122862, 4122863 via cif-deposit CGI script. |
4122854.cif |
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Users of the data should acknowledge the original authors of the
structural data.