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Information card for entry 4036505
Preview
| Coordinates | 4036505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 N6 O3 |
|---|---|
| Calculated formula | C13 H14 N6 O3 |
| SMILES | O(C(=O)C(N=N#N)(N=N#N)C(=O)c1ccccc1)C(C)(C)C |
| Title of publication | Geminal Diazides Derived from 1,3-Dicarbonyls: A Protocol for Synthesis. |
| Authors of publication | Erhardt, Hellmuth; Häring, Andreas P; Kotthaus, Andreas; Roggel, Markus; Tong, My Linh; Biallas, Phillip; Jübermann, Martin; Mohr, Fabian; Kirsch, Stefan F. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12460 - 12469 |
| a | 8.3623 ± 0.0005 Å |
| b | 9.5799 ± 0.0005 Å |
| c | 10.5979 ± 0.0006 Å |
| α | 103.936 ± 0.005° |
| β | 91.136 ± 0.005° |
| γ | 111.334 ± 0.005° |
| Cell volume | 762.1 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036505.cif |
| 234786 | 2019-11-23 | cif/ Adding structures of 4036505 via cif-deposit CGI script. |
4036505.cif |
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Users of the data should acknowledge the original authors of the
structural data.