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Information card for entry 4037600
Preview
| Coordinates | 4037600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H18 Br2 N2 O2 |
|---|---|
| Calculated formula | C24 H18 Br2 N2 O2 |
| SMILES | Brc1cncc(c1c1c(Br)cncc1c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication | Synthesis, resolution, and absolute configuration of chiral 4,4'-bipyridines. |
| Authors of publication | Mamane, Victor; Aubert, Emmanuel; Peluso, Paola; Cossu, Sergio |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 2579 - 2583 |
| a | 8.2955 ± 0.0002 Å |
| b | 14.6494 ± 0.0003 Å |
| c | 35.3289 ± 0.0007 Å |
| α | 90° |
| β | 94.144 ± 0.002° |
| γ | 90° |
| Cell volume | 4282.09 ± 0.16 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0711 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037600.cif |
| 243439 | 2019-11-26 | cif/ Adding structures of 4037600 via cif-deposit CGI script. |
4037600.cif |
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Users of the data should acknowledge the original authors of the
structural data.