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Information card for entry 8105009
Preview
| Coordinates | 8105009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H5 Br O4 |
|---|---|
| Calculated formula | C8 H5 Br O4 |
| SMILES | Brc1c(cccc1C(=O)O)C(=O)O |
| Title of publication | The crystal structure of 2-bromoisophthalic acid, C8H5BrO4 |
| Authors of publication | Li, Shu-Jing; Li, Ke; Li, Yi-Wen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 41 - 42 |
| a | 4.8161 ± 0.0003 Å |
| b | 7.3727 ± 0.0005 Å |
| c | 12.123 ± 0.0007 Å |
| α | 81.004 ± 0.003° |
| β | 78.897 ± 0.003° |
| γ | 72.829 ± 0.003° |
| Cell volume | 401.3 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 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 | 0.0252 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0459 |
| Weighted residual factors for all reflections included in the refinement | 0.0479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0379 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274311 (current) | 2022-04-04 | cif/ Adding structures of 8105009 via cif-deposit CGI script. |
8105009.cif |
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Users of the data should acknowledge the original authors of the
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