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Information card for entry 1543474
Preview
| Coordinates | 1543474.cif |
|---|---|
| Structure factors | 1543474.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(5-Nitro-1<i>H</i>-indazol-1-yl)ethanone |
|---|---|
| Formula | C9 H7 N3 O3 |
| Calculated formula | C9 H7 N3 O3 |
| SMILES | O=C(n1ncc2cc(N(=O)=O)ccc12)C |
| Title of publication | 1-(5-Nitro-1<i>H</i>-indazol-1-yl)ethanone |
| Authors of publication | Boulhaoua, Mohammed; Essaghouani, Abdelhanine; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160939 |
| a | 7.6004 ± 0.0003 Å |
| b | 7.92 ± 0.0003 Å |
| c | 9.3621 ± 0.0003 Å |
| α | 113.02 ± 0.001° |
| β | 91.404 ± 0.002° |
| γ | 118.35 ± 0.002° |
| Cell volume | 440.83 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183686 (current) | 2016-06-18 | cif/ hkl/ Adding structures of 1543474 via cif-deposit CGI script. |
1543474.cif 1543474.hkl |
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Users of the data should acknowledge the original authors of the
structural data.