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Information card for entry 8106587
Preview
| Coordinates | 8106587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H7 Br N2 O |
|---|---|
| Calculated formula | C9 H7 Br N2 O |
| SMILES | Brc1cc(c(O)cc1)c1n[nH]cc1 |
| Title of publication | Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O |
| Authors of publication | Jaćimović, Željko K.; Kosović, Milica; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kastratović, Vlatko |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 507 - 509 |
| a | 16.255 ± 0.003 Å |
| b | 4.4119 ± 0.0009 Å |
| c | 25.923 ± 0.005 Å |
| α | 90° |
| β | 107.99 ± 0.03° |
| γ | 90° |
| Cell volume | 1768.2 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280594 (current) | 2023-01-25 | cif/ Adding structures of 8106587 via cif-deposit CGI script. |
8106587.cif |
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Users of the data should acknowledge the original authors of the
structural data.