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Information card for entry 4311680
Preview
| Coordinates | 4311680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-ethanediolato(methylamino-N,N-bis(2-methylene-4- methyl-6-tert-butylphenolato)oxotungsten(VI) |
|---|---|
| Formula | C27 H39 N O5 W |
| Calculated formula | C27 H39 N O5 W |
| SMILES | [W]123(=O)(Oc4c(cc(cc4C[N]3(Cc3cc(cc(c3O1)C(C)(C)C)C)C)C)C(C)(C)C)OCCO2 |
| Title of publication | Tungsten(VI) Complexes with Aminobis(phenolato) [O,N,O] Donor Ligands |
| Authors of publication | Ari Lehtonen; Reijo Sillanpää |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 6501 - 6506 |
| a | 35.0371 ± 0.0012 Å |
| b | 9.6461 ± 0.0004 Å |
| c | 16.8845 ± 0.0005 Å |
| α | 90° |
| β | 108.104 ± 0.002° |
| γ | 90° |
| Cell volume | 5424 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0543 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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 |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4311680.cif |
| 179155 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/16. |
4311680.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311680.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311680.cif |
| 3179 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311680 via cif-deposit CGI script. |
4311680.cif |
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Users of the data should acknowledge the original authors of the
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