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Information card for entry 1542881
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| Coordinates | 1542881.cif |
|---|---|
| Structure factors | 1542881.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Bromo-2-hydroxybenzoic acid |
|---|---|
| Formula | C7 H5 Br O3 |
| Calculated formula | C7 H5 Br O3 |
| SMILES | Brc1cc(O)c(C(=O)O)cc1 |
| Title of publication | 4-Bromo-2-hydroxybenzoic acid |
| Authors of publication | Suchetan, P. A.; Suneetha, V.; Naveen, S.; Lokanath, N. K.; Krishna Murthy, P. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160325 |
| a | 3.9283 ± 0.0004 Å |
| b | 5.9578 ± 0.0006 Å |
| c | 15.1246 ± 0.0014 Å |
| α | 92.925 ± 0.003° |
| β | 90.62 ± 0.004° |
| γ | 94.71 ± 0.004° |
| Cell volume | 352.28 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.033 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542881.cif 1542881.hkl |
| 178208 | 2016-03-15 | cif/ hkl/ Adding structures of 1542881 via cif-deposit CGI script. |
1542881.cif 1542881.hkl |
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Users of the data should acknowledge the original authors of the
structural data.