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Information card for entry 1514351
Preview
| Coordinates | 1514351.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis(2,4-Di-tert-butyl-6-phenylsulfonyl-phenolate)zirconium bis(tert-butoxide) |
|---|---|
| Formula | C53 H68 O4 S2 Zr |
| Calculated formula | C53 H68 O4 S2 Zr |
| SMILES | [Zr]12([S](c3c(O1)c(C(C)(C)C)cc(c3)C(C)(C)C)c1ccccc1)([S](c1c(O2)c(C(C)(C)C)cc(c1)C(C)(C)C)c1ccccc1)(OC(C)(C)C)OC(C)(C)C.CCCCC |
| Title of publication | Group 4 Metal Complexes Bearing Thioetherphenolate Ligands. Coordination Chemistry and Ring-Opening Polymerization Catalysis |
| Authors of publication | Della Monica, Francesco; Luciano, Ermanno; Roviello, Giuseppina; Grassi, Alfonso; Milione, Stefano; Capacchione, Carmine |
| Journal of publication | Macromolecules |
| Year of publication | 2014 |
| Journal volume | 47 |
| Journal issue | 9 |
| Pages of publication | 2830 |
| a | 23.924 ± 0.001 Å |
| b | 18.448 ± 0.002 Å |
| c | 12.936 ± 0.005 Å |
| α | 90° |
| β | 111.94 ± 0.01° |
| γ | 90° |
| Cell volume | 5296 ± 2 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 | 0.0999 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514351.cif |
| 115862 | 2014-06-05 | cif/ Updating files of 1514351 Original log message: Adding full bibliography for 1514351.cif. |
1514351.cif |
| 109604 | 2014-04-17 | cif/ Adding structures of 1514351 via cif-deposit CGI script. |
1514351.cif |
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