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Information card for entry 7208264
Preview
| Coordinates | 7208264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-bromosalicylic acid beta |
|---|---|
| Formula | C7 H5 Br O3 |
| Calculated formula | C7 H5 Br O3 |
| SMILES | Brc1ccc(O)c(c1)C(=O)O |
| Title of publication | Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids |
| Authors of publication | Montis, Riccardo; Hursthouse, Michael B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 5242 |
| a | 6.9625 ± 0.0002 Å |
| b | 7.1714 ± 0.0003 Å |
| c | 8.016 ± 0.0003 Å |
| α | 82.112 ± 0.002° |
| β | 73.835 ± 0.002° |
| γ | 71.272 ± 0.002° |
| Cell volume | 363.56 ± 0.02 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0298 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208264.cif |
| 180413 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/82. |
7208264.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7208264.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208264.cif |
| 64237 | 2012-08-11 | cif/ Adding structures of 7208253, 7208254, 7208255, 7208256, 7208257, 7208258, 7208259, 7208260, 7208261, 7208262, 7208263, 7208264, 7208265, 7208266, 7208267, 7208268, 7208269, 7208270, 7208271, 7208272, 7208273, 7208274 via cif-deposit CGI script. |
7208264.cif |
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Users of the data should acknowledge the original authors of the
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