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Information card for entry 1554742
Preview
| Coordinates | 1554742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H26 Cl2 Hf |
|---|---|
| Calculated formula | C31 H26 Cl2 Hf |
| SMILES | [c]12([c]3([c]4([c]5([Hf]134(C1c3ccc4Cc6ccc7Cc8ccc1c1c3c4c6c7c81)(Cl)([c]25C)Cl)C)C)C)C |
| Title of publication | Synthesis of a sumanenyl hafnocene complex |
| Authors of publication | Amaya, Toru; Katoh, Shun; Moriuchi, Toshiyuki; Hirao, Toshikazu |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 1032 |
| a | 8.1722 ± 0.0005 Å |
| b | 16.0848 ± 0.0007 Å |
| c | 9.1272 ± 0.0006 Å |
| α | 90° |
| β | 95.0903 ± 0.0016° |
| γ | 90° |
| Cell volume | 1195.02 ± 0.12 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.234 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238093 (current) | 2019-11-24 | cif/ Adding structures of 1554742 via cif-deposit CGI script. |
1554742.cif |
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Users of the data should acknowledge the original authors of the
structural data.