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Information card for entry 8106981
Preview
| Coordinates | 8106981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 N5 O6 |
|---|---|
| Calculated formula | C12 H11 N5 O6 |
| SMILES | O=C(OCC)c1c(n(nc1)c1c(N(=O)=O)cc(N(=O)=O)cc1)N |
| Title of publication | Crystal structure of ethyl-5-amino-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate, C12H11N5O6 |
| Authors of publication | Ghorab, Mostafa M.; Alsaid, Mansour S.; Ghabbour, Hazem A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 699 - 701 |
| a | 10.4031 ± 0.0005 Å |
| b | 11.3191 ± 0.0005 Å |
| c | 13.254 ± 0.0006 Å |
| α | 97.666 ± 0.002° |
| β | 102.252 ± 0.002° |
| γ | 110.182 ± 0.002° |
| Cell volume | 1394.73 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0451 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282043 (current) | 2023-03-24 | cif/ Adding structures of 8106981 via cif-deposit CGI script. |
8106981.cif |
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Users of the data should acknowledge the original authors of the
structural data.