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Information card for entry 4127606
Preview
| Coordinates | 4127606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C164 H216 Mg4 N12 O6 |
|---|---|
| Calculated formula | C164 H216 Mg4 N12 O6 |
| SMILES | C1(C2=C1O[Mg]1([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)OC1C(C=1O[Mg]1([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)O2)=[O][Mg]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(N(C)C)cc1)=[O][Mg]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(N(C)C)cc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Reductive Trimerization of CO to the Deltate Dianion Using Activated Magnesium(I) Compounds. |
| Authors of publication | Yuvaraj, K.; Douair, Iskander; Paparo, Albert; Maron, Laurent; Jones, Cameron |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 22 |
| Pages of publication | 8764 - 8768 |
| a | 14.2869 ± 0.0002 Å |
| b | 15.1785 ± 0.0002 Å |
| c | 20.5089 ± 0.0002 Å |
| α | 70.69 ± 0.001° |
| β | 74.999 ± 0.001° |
| γ | 66.558 ± 0.001° |
| Cell volume | 3808.97 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127606.cif |
| 220818 | 2019-11-02 | cif/ Adding structures of 4127606 via cif-deposit CGI script. |
4127606.cif |
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