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Information card for entry 4514650
Preview
| Coordinates | 4514650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H44 B Br N2 P4 |
|---|---|
| Calculated formula | C48 H44 B Br N2 P4 |
| SMILES | P(N[P](c1ccccc1)(c1ccccc1)[BH2][P](NP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] |
| Title of publication | Redox-Active, Boron-Based Ligands in Iron Complexes with Inverted Hydride Reactivity in Dehydrogenation Catalysis |
| Authors of publication | Bäcker, Andreas; Li, Yinwu; Fritz, Maximilian; Grätz, Maik; Ke, Zhuofeng; Langer, Robert |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 7300 |
| a | 10.551 ± 0.002 Å |
| b | 12.062 ± 0.002 Å |
| c | 18.905 ± 0.004 Å |
| α | 82.63 ± 0.03° |
| β | 81.72 ± 0.03° |
| γ | 66.18 ± 0.03° |
| Cell volume | 2171.5 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514650.cif |
| 219828 | 2019-10-28 | cif/ Adding structures of 4514650 via cif-deposit CGI script. |
4514650.cif |
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Users of the data should acknowledge the original authors of the
structural data.