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Information card for entry 2242749
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| Coordinates | 2242749.cif |
|---|---|
| Structure factors | 2242749.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Methylphenyl)-6-nitro-1<i>H</i>-indazole |
|---|---|
| Formula | C14 H11 N3 O3 |
| Calculated formula | C14 H11 N3 O3 |
| SMILES | O=N(=O)c1cc2[nH]nc(c2cc1)c1ccc(OC)cc1 |
| Title of publication | Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methylphenyl)-6-nitro-1<i>H</i>-indazole |
| Authors of publication | Ben-Yahia, Ali; El Bakri, Youness; Lai, Chin-Hung; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1857 - 1861 |
| a | 14.1447 ± 0.0014 Å |
| b | 11.838 ± 0.0012 Å |
| c | 7.4252 ± 0.0008 Å |
| α | 90° |
| β | 96.681 ± 0.007° |
| γ | 90° |
| Cell volume | 1234.9 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.1992 |
| Residual factor for significantly intense reflections | 0.0639 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212135 (current) | 2018-11-23 | cif/ hkl/ Adding structures of 2242749 via cif-deposit CGI script. |
2242749.cif 2242749.hkl |
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Users of the data should acknowledge the original authors of the
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