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Information card for entry 1548843
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| Coordinates | 1548843.cif |
|---|---|
| Structure factors | 1548843.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Benzyl-6-nitro-2<i>H</i>-indazole |
|---|---|
| Formula | C14 H11 N3 O2 |
| Calculated formula | C14 H11 N3 O2 |
| SMILES | O=N(=O)c1cc2nn(cc2cc1)Cc1ccccc1 |
| Title of publication | 2-Benzyl-6-nitro-2<i>H</i>-indazole |
| Authors of publication | Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180151 |
| a | 4.489 ± 0.0019 Å |
| b | 19.77 ± 0.008 Å |
| c | 13.308 ± 0.006 Å |
| α | 90° |
| β | 93.608 ± 0.006° |
| γ | 90° |
| Cell volume | 1178.7 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0826 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206014 (current) | 2018-02-01 | cif/ hkl/ Adding structures of 1548843 via cif-deposit CGI script. |
1548843.cif 1548843.hkl |
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Users of the data should acknowledge the original authors of the
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