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Information card for entry 7127165
Preview
| Coordinates | 7127165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H22 N6 O8 |
|---|---|
| Calculated formula | C16 H22 N6 O8 |
| SMILES | O=C([O-])C(=O)O.O=C([O-])C(=O)[O-].c1n(C)cc[nH+]1.c1n(C)cc[nH+]1.n1(c[nH+]cc1)C |
| Title of publication | Rationally designed rare earth separation by selective oxalate solubilization. |
| Authors of publication | Prodius, Denis; Klocke, Matthew; Smetana, Volodymyr; Alammar, Tarek; Perez Garcia, Marilu; Windus, Theresa L.; Nlebedim, Ikenna C.; Mudring, Anja-Verena |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 77 |
| Pages of publication | 11386 - 11389 |
| a | 7.6321 ± 0.0011 Å |
| b | 10.9503 ± 0.0016 Å |
| c | 12.4367 ± 0.0018 Å |
| α | 92.39 ± 0.003° |
| β | 95.911 ± 0.002° |
| γ | 100.137 ± 0.003° |
| Cell volume | 1015.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1626 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298328 (current) | 2025-03-07 | cif/7: Fixing Z values and formulae |
7127165.cif |
| 257243 | 2020-10-06 | cif/ Updating files of 7127165, 7127166, 7127167, 7127168, 7127169, 7127170, 7127171, 7127172, 7127173, 7127174, 7127175, 7127176, 7127177 Original log message: Adding full bibliography for 7127165--7127177.cif. |
7127165.cif |
| 255880 | 2020-09-04 | cif/ Adding structures of 7127165, 7127166, 7127167, 7127168, 7127169, 7127170, 7127171, 7127172, 7127173, 7127174, 7127175, 7127176, 7127177 via cif-deposit CGI script. |
7127165.cif |
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Users of the data should acknowledge the original authors of the
structural data.