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Information card for entry 8107584
Preview
| Coordinates | 8107584.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5-(4-bromophenyl)-3-methyl-1H-pyrazole |
|---|---|
| Formula | C10 H9 Br N2 |
| Calculated formula | C10 H9 Br N2 |
| SMILES | Brc1ccc(c2cc(C)[nH]n2)cc1 |
| Title of publication | Crystal structure of 3-(4-bromophenyl)-5-methyl-1H-pyrazole, C10H9BrN2 |
| Authors of publication | Kočović, David; Mugoša, Snežana; Shova, Sergiu; Tomić, Zoran D.; Jaćimović, Željko K. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 5 |
| Pages of publication | 863 - 865 |
| a | 5.907 ± 0.0003 Å |
| b | 9.2731 ± 0.0007 Å |
| c | 17.5641 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 962.09 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1036 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286675 (current) | 2023-10-05 | cif/ Adding structures of 8107584 via cif-deposit CGI script. |
8107584.cif |
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Users of the data should acknowledge the original authors of the
structural data.