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Information card for entry 7212760
Preview
| Coordinates | 7212760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | AR-1c-aa13 [N-(5-bromo-2-pyridyl)propionamide]2, fumaric acid |
|---|---|
| Formula | C20 H22 Br2 N4 O6 |
| Calculated formula | C20 H22 Br2 N4 O6 |
| SMILES | Brc1cnc(cc1)NC(=O)CC.C(=O)(/C=C/C(=O)O)O.Brc1cnc(cc1)NC(=O)CC |
| Title of publication | Mapping out the synthetic landscape for re-crystallization, co-crystallization and salt formation |
| Authors of publication | Aakeröy, Christer B.; Rajbanshi, Arbin; Li, Z. Jane; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 4231 |
| a | 4.8333 ± 0.0003 Å |
| b | 9.5923 ± 0.0005 Å |
| c | 23.7901 ± 0.0012 Å |
| α | 90° |
| β | 90.961 ± 0.002° |
| γ | 90° |
| Cell volume | 1102.81 ± 0.11 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 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. |
7212760.cif |
| 180458 | 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 7/21/27. |
7212760.cif |
| 93269 | 2014-01-12 | cif/ Adding structures of 7212754, 7212755, 7212756, 7212757, 7212758, 7212759, 7212760, 7212761, 7212762, 7212763, 7212764, 7212765 via cif-deposit CGI script. |
7212760.cif |
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Users of the data should acknowledge the original authors of the
structural data.