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Information card for entry 4082452
Preview
| Coordinates | 4082452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C67 H69 F3 N3 O3 P S Zr |
|---|---|
| Calculated formula | C67 H69 F3 N3 O3 P S Zr |
| SMILES | [Zr]123([P](c4ccccc4CN1c1cc(cc(c1)C)C)(c1ccccc1CN2c1cc(cc(c1)C)C)c1ccccc1CN3c1cc(cc(c1)C)C)OS(=O)(=O)C(F)(F)F.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | A Novel Trisamidophosphine Ligand and Its Group(IV) Metal Complexes |
| Authors of publication | Sietzen, Malte; Wadepohl, Hubert; Ballmann, Joachim |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 3 |
| Pages of publication | 612 |
| a | 16.2711 ± 0.0006 Å |
| b | 12.6818 ± 0.0004 Å |
| c | 28.9486 ± 0.0008 Å |
| α | 90° |
| β | 100.743 ± 0.003° |
| γ | 90° |
| Cell volume | 5868.8 ± 0.3 Å3 |
| Cell temperature | 110 ± 1 K |
| Ambient diffraction temperature | 110 ± 1 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082452.cif |
| 178713 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/24. |
4082452.cif |
| 104408 | 2014-03-11 | cif/ Adding structures of 4082451, 4082452, 4082453, 4082454 via cif-deposit CGI script. |
4082452.cif |
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Users of the data should acknowledge the original authors of the
structural data.