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Information card for entry 4069781
Preview
| Coordinates | 4069781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H56 N4 Zr |
|---|---|
| Calculated formula | C40 H56 N4 Zr |
| SMILES | [Zr]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=N/c1c(cccc1C(C)C)C(C)C)(N(C)C)([c]1([cH]5[cH]6[cH]7[cH]81)/C=N/c1c(cccc1C(C)C)C(C)C)N(C)C |
| Title of publication | Functional Group Chemistry at the Group 4 Bent Metallocene Frameworks: Formation and “Metal-Free” Catalytic Hydrogenation of Bis(imino-Cp)zirconium Complexes |
| Authors of publication | Axenov, Kirill V.; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 17 |
| Pages of publication | 5148 |
| a | 8.8885 ± 0.0001 Å |
| b | 13.7423 ± 0.0002 Å |
| c | 16.0742 ± 0.0003 Å |
| α | 75.012 ± 0.001° |
| β | 76.547 ± 0.001° |
| γ | 89.272 ± 0.002° |
| Cell volume | 1842.25 ± 0.05 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178586 (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 4/06/97. |
4069781.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069781.cif |
| 40441 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069778, 4069779, 4069780, 4069781, 4069782, 4069783, 4069784 via cif-deposit CGI script. |
4069781.cif |
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Users of the data should acknowledge the original authors of the
structural data.