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Information card for entry 1545785
Preview
| Coordinates | 1545785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-bromo-2-chlorobenzoic acid/2-bromo-4-chlorobenzoic acid |
|---|---|
| Formula | C7 H4 Br Cl O2 |
| Calculated formula | C7 H4 Br Cl O2 |
| SMILES | Brc1ccc(C(=O)O)c(Cl)c1 |
| Title of publication | FDHALO17: Do halogen bonds dictate the packing preferences in solid solutions? |
| Authors of publication | Pramanik, Titas; Srinivas, Pavan Mysore; Tayur, Guru Row N. |
| Journal of publication | Faraday Discuss. |
| Year of publication | 2017 |
| a | 7.2577 ± 0.0003 Å |
| b | 9.0397 ± 0.0003 Å |
| c | 11.8561 ± 0.0004 Å |
| α | 90° |
| β | 103.904 ± 0.004° |
| γ | 90° |
| Cell volume | 755.06 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.059 |
| Weighted residual factors for all reflections included in the refinement | 0.0601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545785.cif |
| 195684 | 2017-04-22 | cif/ Adding structures of 1545783, 1545784, 1545785, 1545786, 1545787, 1545788, 1545789, 1545790 via cif-deposit CGI script. |
1545785.cif |
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Users of the data should acknowledge the original authors of the
structural data.