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Information card for entry 4086567
Preview
| Coordinates | 4086567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H41 Hf N2 P |
|---|---|
| Calculated formula | C46 H41 Hf N2 P |
| SMILES | [Hf]12([P](Cc3c(N1c1ccccc1)cccc3)(Cc1c(N2c2ccccc2)cccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Closely Related Benzylene-Linked Diamidophosphine Scaffolds and Their Zirconium and Hafnium Complexes: How Small Changes of the Ligand Result in Different Complex Stabilities and Reactivities |
| Authors of publication | Batke, Sonja; Sietzen, Malte; Merz, Lukas; Wadepohl, Hubert; Ballmann, Joachim |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 13 |
| Pages of publication | 2294 |
| a | 9.6903 ± 0.00019 Å |
| b | 13.2661 ± 0.0003 Å |
| c | 15.1478 ± 0.0004 Å |
| α | 100.832 ± 0.002° |
| β | 92.9449 ± 0.0019° |
| γ | 101.485 ± 0.0017° |
| Cell volume | 1866.3 ± 0.08 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184939 (current) | 2016-08-05 | cif/ Updating files of 4086549, 4086550, 4086551, 4086552, 4086553, 4086554, 4086555, 4086556, 4086557, 4086558, 4086559, 4086560, 4086561, 4086562, 4086563, 4086564, 4086565, 4086566, 4086567, 4086568, 4086569, 4086570, 4086571, 4086572 Original log message: Adding full bibliography for 4086549--4086572.cif. |
4086567.cif |
| 183889 | 2016-06-24 | cif/ Adding structures of 4086549, 4086550, 4086551, 4086552, 4086553, 4086554, 4086555, 4086556, 4086557, 4086558, 4086559, 4086560, 4086561, 4086562, 4086563, 4086564, 4086565, 4086566, 4086567, 4086568, 4086569, 4086570, 4086571, 4086572 via cif-deposit CGI script. |
4086567.cif |
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Users of the data should acknowledge the original authors of the
structural data.