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Information card for entry 1556784
Preview
| Coordinates | 1556784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | SD-1–27-6–4 4-(1-pyrrolidinyl)-pyridine, (4-Br-PhCOOH)2 |
|---|---|
| Formula | C23 H22 Br2 N2 O4 |
| Calculated formula | C23 H22 Br2 N2 O4 |
| SMILES | Brc1ccc(cc1)C(=O)[O-].Brc1ccc(C(=O)O)cc1.c1(N2CCCC2)cc[nH+]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 | 9.3718 ± 0.0006 Å |
| b | 9.6497 ± 0.0006 Å |
| c | 14.1666 ± 0.0009 Å |
| α | 98.672 ± 0.003° |
| β | 105.769 ± 0.002° |
| γ | 110.884 ± 0.003° |
| Cell volume | 1107.38 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0999 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1556784.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. |
1556784.cif |
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Users of the data should acknowledge the original authors of the
structural data.