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Information card for entry 8105782
Preview
| Coordinates | 8105782.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(4-chloro-2,6-dinitrophenyl)-1-(4-chloro)diazene oxide |
|---|---|
| Formula | C12 H6 Cl2 N4 O5 |
| Calculated formula | C12 H6 Cl2 N4 O5 |
| SMILES | Clc1cc(N(=O)=O)c(N=N(=O)c2ccc(Cl)cc2)c(N(=O)=O)c1 |
| Title of publication | The crystal structure of 2-(4-chloro-2,6-dinitrophenyl)-1-(4-chloro)diazene oxide, C12H6Cl2N4O5 |
| Authors of publication | Cao, Junyan; Wang, Jianlong; Chen, Jun; Zhang, Xiyu; Qin, Zhiang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 571 - 572 |
| a | 8.1022 ± 0.0014 Å |
| b | 9.6916 ± 0.0017 Å |
| c | 10.2476 ± 0.0017 Å |
| α | 78.346 ± 0.004° |
| β | 68.657 ± 0.004° |
| γ | 71.167 ± 0.004° |
| Cell volume | 706.1 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277917 (current) | 2022-09-16 | cif/ Adding structures of 8105782 via cif-deposit CGI script. |
8105782.cif |
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Users of the data should acknowledge the original authors of the
structural data.