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Information card for entry 4082617
Preview
| Coordinates | 4082617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C86 H118 N4 Si4 |
|---|---|
| Calculated formula | C86 H118 N4 Si4 |
| SMILES | C([Si](C)(C)C)([Si](C)(C)C)[C@@H]1c2cccc3C(=N/c4c(C(C)C)cccc4C(C)C)\C(C(=C[C@H]1[C@H]1[C@@H](c4cccc5C(=N\c6c(C(C)C)cccc6C(C)C)/C(=N/c6c(C(C)C)cccc6C(C)C)/C(=C1)c45)C([Si](C)(C)C)[Si](C)(C)C)c23)=N\c1c(C(C)C)cccc1C(C)C |
| Title of publication | Dearomatized BIAN Alkaline-Earth Alkyl Catalysts for the Intramolecular Hydroamination of Hindered Aminoalkenes |
| Authors of publication | Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 1 |
| Pages of publication | 206 |
| a | 13.7376 ± 0.0004 Å |
| b | 13.7376 ± 0.0004 Å |
| c | 37.1695 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6074.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.1416 |
| Residual factor for significantly intense reflections | 0.0684 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082617.cif |
| 178715 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26. |
4082617.cif |
| 104464 | 2014-03-11 | cif/ Adding structures of 4082615, 4082616, 4082617 via cif-deposit CGI script. |
4082617.cif |
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Users of the data should acknowledge the original authors of the
structural data.