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Information card for entry 4065046
Preview
| Coordinates | 4065046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H38 Cl2 N2 Zr |
|---|---|
| Calculated formula | C31 H38 Cl2 N2 Zr |
| SMILES | [Zr]123456(Cl)(Cl)([N](=C(C1C(=[N]4c1ccccc1)C)C)c1c(cccc1C(C)C)C(C)C)[c]1([cH]5[cH]6[cH]2[cH]31)CC=C |
| Title of publication | Synthesis and Structure of Bifunctional Zirconocene/Borane Complexes and Their Activation for Ethylene Polymerization |
| Authors of publication | Rojas, Rene S.; Peoples, Brian C.; Cabrera, Alan R.; Valderrama, Mauricio; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard; Wiegand, Thomas; Eckert, Hellmut |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 23 |
| Pages of publication | 6372 |
| a | 10.1817 ± 0.0001 Å |
| b | 12.0381 ± 0.0002 Å |
| c | 14.034 ± 0.0003 Å |
| α | 70.978 ± 0.001° |
| β | 86.227 ± 0.001° |
| γ | 65.639 ± 0.001° |
| Cell volume | 1476.69 ± 0.05 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178503 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/50. |
4065046.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065046.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065046.cif |
| 33141 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065043, 4065044, 4065045, 4065046 via cif-deposit CGI script. |
4065046.cif |
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Users of the data should acknowledge the original authors of the
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