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Information card for entry 7036686
Preview
| Coordinates | 7036686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H32 Cl2 Co N5 O6 |
|---|---|
| Calculated formula | C12 H32 Cl2 Co N5 O6 |
| SMILES | [Co]1234([NH]5CCC[C@]5(C(=O)O1)C(O)O)[NH2]CC[N]2(CC[NH2]3)CC[NH2]4.[Cl-].[Cl-].O.O |
| Title of publication | Stereoretentive formylation of (S)-proline: new application of the self-regeneration of stereo-centres (SRS) principle via chelation to cobalt(iii). |
| Authors of publication | Temizsoy, Mehmet; Sethi, Waqas; Reinholdt, Anders; Schau-Magnussen, Magnus; Bendix, Jesper; Hammershøi, Anders |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 42 |
| Pages of publication | 18438 - 18446 |
| a | 9.6314 ± 0.0006 Å |
| b | 13.5664 ± 0.0006 Å |
| c | 14.7998 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1933.79 ± 0.18 Å3 |
| Cell temperature | 122.4 K |
| Ambient diffraction temperature | 122.4 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7036686.cif |
| 278046 | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
7036686.cif |
| 171282 | 2015-12-09 | cif/ Updating files of 7036685, 7036686, 7036687 Original log message: Adding full bibliography for 7036685--7036687.cif. |
7036686.cif |
| 159045 | 2015-09-30 | cif/ Adding structures of 7036685, 7036686, 7036687 via cif-deposit CGI script. |
7036686.cif |
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Users of the data should acknowledge the original authors of the
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