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Information card for entry 4086042
Preview
| Coordinates | 4086042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 N |
|---|---|
| Calculated formula | C22 H17 N |
| SMILES | c1(ccc(n1c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | s-Block-Metal-Mediated Hydroamination of Diphenylbutadiyne with Primary Arylamines Using a Dipotassium Tetrakis(amino)calciate Precatalyst |
| Authors of publication | Younis, Fadi M.; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 14 |
| Pages of publication | 3577 |
| a | 11.1769 ± 0.0003 Å |
| b | 11.755 ± 0.0003 Å |
| c | 5.8962 ± 0.0002 Å |
| α | 90° |
| β | 93.091 ± 0.002° |
| γ | 90° |
| Cell volume | 773.54 ± 0.04 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4086042.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4086042.cif |
| 154762 | 2015-09-06 | cif/ Updating files of 4086038, 4086039, 4086040, 4086041, 4086042 Original log message: Adding full bibliography for 4086038--4086042.cif. |
4086042.cif |
| 140982 | 2015-07-08 | cif/ Adding structures of 4086038, 4086039, 4086040, 4086041, 4086042 via cif-deposit CGI script. |
4086042.cif |
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Users of the data should acknowledge the original authors of the
structural data.