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Information card for entry 2240653
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| Coordinates | 2240653.cif |
|---|---|
| Structure factors | 2240653.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Bromo-2-hydroxybenzoic acid |
|---|---|
| Formula | C7 H5 Br O3 |
| Calculated formula | C7 H5 Br O3 |
| SMILES | Brc1c(O)c(C(=O)O)ccc1 |
| Title of publication | Crystal structure of 3-bromo-2-hydroxybenzoic acid |
| Authors of publication | Laus, Gerhard; Kahlenberg, Volker; Gelbrich, Thomas; Nerdinger, Sven; Schottenberger, Herwig |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 531 - 535 |
| a | 3.7978 ± 0.0004 Å |
| b | 10.5567 ± 0.0006 Å |
| c | 18.0366 ± 0.001 Å |
| α | 90° |
| β | 90.208 ± 0.007° |
| γ | 90° |
| Cell volume | 723.12 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240653.cif 2240653.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240653.cif 2240653.hkl |
| 136443 | 2015-05-13 | cif/ hkl/ Adding structures of 2240653 via cif-deposit CGI script. |
2240653.cif 2240653.hkl |
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Users of the data should acknowledge the original authors of the
structural data.