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Information card for entry 7218456
Preview
| Coordinates | 7218456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H7 Br O3 |
|---|---|
| Calculated formula | C8 H7 Br O3 |
| SMILES | Brc1cc(C(O)C(=O)O)ccc1 |
| Title of publication | Relationships between the racemic structures of substituted mandelic acids containing 8- and 10-membered hydrogen bonded dimer rings |
| Authors of publication | Coles, S. J.; Ellis, A. L.; Leung, K.; Sarson, J.; Threlfall, T. L.; Tizzard, G. J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 47 |
| Pages of publication | 10816 |
| a | 8.8529 ± 0.0007 Å |
| b | 8.921 ± 0.0006 Å |
| c | 10.7745 ± 0.0008 Å |
| α | 90° |
| β | 90.568 ± 0.006° |
| γ | 90° |
| Cell volume | 850.89 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0646 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218456.cif |
| 180515 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84. |
7218456.cif |
| 128361 | 2014-12-06 | cif/ Updating files of 7218452, 7218453, 7218454, 7218455, 7218456, 7218457, 7218458, 7218459, 7218460, 7218461, 7218462, 7218463, 7218464, 7218465, 7218466, 7218467, 7218468, 7218469, 7218470 Original log message: Adding full bibliography for 7218452--7218470.cif. |
7218456.cif |
| 125338 | 2014-10-15 | cif/ Adding structures of 7218452, 7218453, 7218454, 7218455, 7218456, 7218457, 7218458, 7218459, 7218460, 7218461, 7218462, 7218463, 7218464, 7218465, 7218466, 7218467, 7218468, 7218469, 7218470 via cif-deposit CGI script. |
7218456.cif |
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Users of the data should acknowledge the original authors of the
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