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Information card for entry 1556785
Preview
| Coordinates | 1556785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | D-1–27-6–2 4-(Me2N)-pyridine, 4-Br-PhCOOH |
|---|---|
| Formula | C14 H15 Br N2 O2 |
| Calculated formula | C14 H15 Br N2 O2 |
| SMILES | Brc1ccc(C(=O)[O-])cc1.[nH+]1ccc(N(C)C)cc1 |
| Title of publication | A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems. |
| Authors of publication | Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | Pt 5 |
| Pages of publication | 498 - 510 |
| a | 13.5603 ± 0.0012 Å |
| b | 8.17 ± 0.0008 Å |
| c | 12.2863 ± 0.0012 Å |
| α | 90° |
| β | 92.157 ± 0.003° |
| γ | 90° |
| Cell volume | 1360.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556785.cif |
| 246058 | 2019-12-26 | cif/ Adding structures of 1556782, 1556783, 1556784, 1556785, 1556786, 1556787, 1556788, 1556789, 1556790, 1556791, 1556792, 1556793, 1556794, 1556795, 1556796, 1556797, 1556798, 1556799, 1556800, 1556801, 1556802, 1556803, 1556804, 1556805 via cif-deposit CGI script. |
1556785.cif |
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Users of the data should acknowledge the original authors of the
structural data.