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Information card for entry 8106873
Preview
| Coordinates | 8106873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-bromobenzoic acid |
|---|---|
| Chemical name | 3-bromobenzoic acid |
| Formula | C7 H5 Br O2 |
| Calculated formula | C7 H5 Br O2 |
| Title of publication | Redetermination of the crystal structure of 3-bromobenzoic acid, C7H5BrO2 |
| Authors of publication | Ndima, Lubabalo; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 351 - 353 |
| a | 5.9992 ± 0.0004 Å |
| b | 4.7064 ± 0.0004 Å |
| c | 25.149 ± 0.002 Å |
| α | 90° |
| β | 92.283 ± 0.004° |
| γ | 90° |
| Cell volume | 709.51 ± 0.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281730 (current) | 2023-03-08 | cif/ Adding structures of 8106873 via cif-deposit CGI script. |
8106873.cif |
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Users of the data should acknowledge the original authors of the
structural data.