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Information card for entry 4086797
Preview
| Coordinates | 4086797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H39 Hf N3 |
|---|---|
| Calculated formula | C37 H39 Hf N3 |
| SMILES | [Hf]12(N(c3c(cccc3C)C)CCN1C(Cc1ccccc1)c1[n]2cccc1)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | C(sp3)‒H Alkenylation Catalyzed by Cationic Alkylhafnium Complexes: Stereoselective Synthesis of Trisubstituted Alkenes from 2,6-Dimethylpyridines and Internal Alkynes |
| Authors of publication | Lopez, Michael J.; Kondo, Ai; Nagae, Haruki; Yamamoto, Koji; Tsurugi, Hayato; Mashima, Kazushi |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 22 |
| Pages of publication | 3816 |
| a | 9.46 ± 0.01 Å |
| b | 12.221 ± 0.012 Å |
| c | 13.656 ± 0.013 Å |
| α | 90.9 ± 0.014° |
| β | 100.097 ± 0.009° |
| γ | 101.295 ± 0.016° |
| Cell volume | 1522 ± 3 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188900 (current) | 2016-12-05 | cif/ Adding structures of 4086795, 4086796, 4086797, 4086798 via cif-deposit CGI script. |
4086797.cif |
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Users of the data should acknowledge the original authors of the
structural data.