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Information card for entry 1571170
Preview
| Coordinates | 1571170.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-2-(phenylamino)benzoic acid |
|---|---|
| Formula | C13 H10 Br N O2 |
| Calculated formula | C13 H10 Br N O2 |
| SMILES | Brc1cc(c(cc1)Nc1ccccc1)C(=O)O |
| Title of publication | 5-Bromo-2-(phenylamino)benzoic acid |
| Authors of publication | Kang, Liping; Long, Sihui |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 3 |
| a | 15.2054 ± 0.0003 Å |
| b | 3.8818 ± 0.0001 Å |
| c | 19.8109 ± 0.0004 Å |
| α | 90° |
| β | 107.039 ± 0.001° |
| γ | 90° |
| Cell volume | 1118 ± 0.04 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.207 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290380 (current) | 2024-03-07 | cif/ Adding structures of 1571170 via cif-deposit CGI script. |
1571170.cif |
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