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Information card for entry 4069778
Preview
| Coordinates | 4069778.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H46 Li N O3 |
|---|---|
| Calculated formula | C30 H46 Li N O3 |
| SMILES | [Li](N(C=C1C=CC=C1)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1 |
| 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 | 17.307 ± 0.001 Å |
| b | 9.958 ± 0.001 Å |
| c | 17.545 ± 0.001 Å |
| α | 90° |
| β | 101.39 ± 0.01° |
| γ | 90° |
| Cell volume | 2964.2 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0762 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1934 |
| Weighted residual factors for all reflections included in the refinement | 0.2012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069778.cif |
| 178586 | 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. |
4069778.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069778.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. |
4069778.cif |
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Users of the data should acknowledge the original authors of the
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