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Information card for entry 7037376
Preview
| Coordinates | 7037376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H26 F2 N2 |
|---|---|
| Calculated formula | C30 H26 F2 N2 |
| SMILES | CN(c1ccc(cc1)F)C(=C\C=C(/N(C)c1ccc(cc1)F)c1ccccc1)/c1ccccc1 |
| Title of publication | Hydroamination of diphenylbutadiyne with secondary N-methyl-anilines using the dipotassium tetrakis(2,6-diisopropylanilino)calciate precatalyst. |
| Authors of publication | Younis, Fadi M.; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 14 |
| Pages of publication | 6241 - 6250 |
| a | 11.0689 ± 0.0003 Å |
| b | 12.6418 ± 0.0004 Å |
| c | 8.3768 ± 0.0002 Å |
| α | 90° |
| β | 102.224 ± 0.002° |
| γ | 90° |
| Cell volume | 1145.6 ± 0.06 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1805 |
| Weighted residual factors for all reflections included in the refinement | 0.1838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7037376.cif |
| 181737 | 2016-04-05 | cif/ Updating files of 7037372, 7037373, 7037374, 7037375, 7037376, 7037377 Original log message: Adding full bibliography for 7037372--7037377.cif. |
7037376.cif |
| 170440 | 2015-11-21 | cif/ Adding structures of 7037372, 7037373, 7037374, 7037375, 7037376, 7037377 via cif-deposit CGI script. |
7037376.cif |
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Users of the data should acknowledge the original authors of the
structural data.