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Information card for entry 4131607
Preview
| Coordinates | 4131607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 Cl2 N2 O2 |
|---|---|
| Calculated formula | C18 H16 Cl2 N2 O2 |
| SMILES | Clc1ccc(N2N(C(=O)CC(C2=O)(C)C)c2ccc(Cl)cc2)cc1 |
| Title of publication | Insights into the Mechanism of Anodic N-N Bond Formation by Dehydrogenative Coupling. |
| Authors of publication | Gieshoff, Tile; Kehl, Anton; Schollmeyer, Dieter; Moeller, Kevin D.; Waldvogel, Siegfried R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 35 |
| Pages of publication | 12317 - 12324 |
| a | 12.6885 ± 0.0011 Å |
| b | 8.7452 ± 0.0007 Å |
| c | 15.7923 ± 0.0013 Å |
| α | 90° |
| β | 100.645 ± 0.0019° |
| γ | 90° |
| Cell volume | 1722.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131607.cif |
| 241785 | 2019-11-25 | cif/ Adding structures of 4131607 via cif-deposit CGI script. |
4131607.cif |
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Users of the data should acknowledge the original authors of the
structural data.