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Information card for entry 1520063
Preview
| Coordinates | 1520063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H2 N10 O6 |
|---|---|
| Calculated formula | C4 H2 N10 O6 |
| SMILES | N(c1nonc1NN(=O)=O)=Nc1c(non1)NN(=O)=O |
| Title of publication | Nitroaminofurazans with Azo and Azoxy Linkages: A Comparative Study of Structural, Electronic, Physicochemical, and Energetic Properties |
| Authors of publication | Zhang, Jiaheng; Shreeve, Jean’ne M. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 23 |
| Pages of publication | 12887 |
| a | 5.6265 ± 0.0007 Å |
| b | 9.1195 ± 0.001 Å |
| c | 9.5532 ± 0.0011 Å |
| α | 90° |
| β | 97.913 ± 0.004° |
| γ | 90° |
| Cell volume | 485.52 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520063.cif |
| 140177 | 2015-07-05 | cif/ Updating files of 1520063, 1520064 Original log message: Adding full bibliography for 1520063--1520064.cif. |
1520063.cif |
| 137509 | 2015-05-29 | cif/ Adding structures of 1520063 via cif-deposit CGI script. |
1520063.cif |
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Users of the data should acknowledge the original authors of the
structural data.