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Information card for entry 2312323
Preview
| Coordinates | 2312323.cif |
|---|---|
| Structure factors | 2312323.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Bromophenyl)-5-(2,5-dimethyl-1<i>H</i>-pyrrol-1-yl)-3-methyl-1<i>H</i>-pyrazole |
|---|---|
| Formula | C16 H16 Br N3 |
| Calculated formula | C16 H16 Br N3 |
| SMILES | c1(ccc(cc1)Br)n1c(cc(n1)C)n1c(ccc1C)C |
| Title of publication | Crystallographic, spectroscopic and thermal studies of 1-(4-bromophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methyl-1H-pyrazole. |
| Authors of publication | Moreno-Suárez, Erika; Avila-Acosta, Rafael; Sánchez-Ramírez, Karen; Castillo, Juan Carlos; Macías, Mario A |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 11 |
| a | 7.8073 ± 0.0009 Å |
| b | 9.8003 ± 0.0011 Å |
| c | 10.79 ± 0.0009 Å |
| α | 72.964 ± 0.009° |
| β | 85.084 ± 0.008° |
| γ | 74.448 ± 0.01° |
| Cell volume | 760.44 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287106 (current) | 2023-10-25 | cif/ hkl/ Adding structures of 2312323 via cif-deposit CGI script. |
2312323.cif 2312323.hkl |
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Users of the data should acknowledge the original authors of the
structural data.