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Information card for entry 4068476
Preview
| Coordinates | 4068476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H72 N2 Zr |
|---|---|
| Calculated formula | C58 H72 N2 Zr |
| SMILES | [Zr]1(N([C@@H]([C@@H](N1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)Cc1ccccc1)Cc1ccccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1.[Zr]1(N([C@H]([C@H](N1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)Cc1ccccc1)Cc1ccccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Controlled Benzylation of α-Diimine Ligands Bound to Zirconium and Hafnium: An Alternative Method for Preparing Mono- and Bis(amido)M(CH2Ph)n(n= 2, 3) Complexes as Catalyst Precursors for Isospecific Polymerization of α-Olefins |
| Authors of publication | Tsurugi, Hayato; Ohnishi, Ryuji; Kaneko, Hiroshi; Panda, Tarun K.; Mashima, Kazushi |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 3 |
| Pages of publication | 680 |
| a | 12.7079 ± 0.0008 Å |
| b | 17.9374 ± 0.0012 Å |
| c | 22.2068 ± 0.0014 Å |
| α | 90° |
| β | 97.429 ± 0.002° |
| γ | 90° |
| Cell volume | 5019.5 ± 0.6 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1149 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1351 |
| Weighted residual factors for all reflections included in the refinement | 0.1453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4068476.cif |
| 171447 | 2015-12-11 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with placeholder values from multiple entries. |
4068476.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068476.cif |
| 39784 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068476 via cif-deposit CGI script. |
4068476.cif |
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Users of the data should acknowledge the original authors of the
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