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Information card for entry 4130596
Preview
| Coordinates | 4130596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-BROMO BENZOIC ACID |
|---|---|
| Formula | C7 H5 Br O2 |
| Calculated formula | C7 H5 Br O2 |
| SMILES | Brc1ccccc1C(=O)O |
| Title of publication | Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons. |
| Authors of publication | Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 41 |
| Pages of publication | 13561 - 13567 |
| a | 14.855 ± 0.003 Å |
| b | 4.084 ± 0.0008 Å |
| c | 22.985 ± 0.005 Å |
| α | 90° |
| β | 96.594 ± 0.009° |
| γ | 90° |
| Cell volume | 1385.2 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130596.cif |
| 240996 | 2019-11-25 | cif/ Adding structures of 4130596 via cif-deposit CGI script. |
4130596.cif |
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Users of the data should acknowledge the original authors of the
structural data.