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Information card for entry 8105225
Preview
| Coordinates | 8105225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H6 Cl2 N4 O5 |
|---|---|
| Calculated formula | C12 H6 Cl2 N4 O5 |
| SMILES | Clc1c(N(=O)=O)cc(N(=O)=Nc2ccc(Cl)cc2N(=O)=O)cc1 |
| Title of publication | The crystal structure of 2-(4-chloro-6-nitrophenyl)-1-(4-chloro-3-nitrophenyl)diazene 1-oxide, C12H6Cl2N4O5 |
| Authors of publication | Cai, Cao; Jingqi, Wang; Min, Li; Jun, Chen; Jianlong, Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 3 |
| Pages of publication | 583 - 584 |
| a | 11.4268 ± 0.0016 Å |
| b | 5.125 ± 0.0008 Å |
| c | 23.569 ± 0.004 Å |
| α | 90° |
| β | 91.738 ± 0.006° |
| γ | 90° |
| Cell volume | 1379.6 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0995 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275338 (current) | 2022-05-11 | cif/ Adding structures of 8105225 via cif-deposit CGI script. |
8105225.cif |
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Users of the data should acknowledge the original authors of the
structural data.