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Information card for entry 2242918
Preview
| Coordinates | 2242918.cif |
|---|---|
| Structure factors | 2242918.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tris(2,6-diaminopyridinium) bis(oxalato)dioxidovanadate(V) 2.5-hydrate |
|---|---|
| Formula | C19 H29 N9 O12.5 V |
| Calculated formula | C19 H29 N9 O12.5 V |
| SMILES | [V]12(=O)(=O)(OC(=O)C(=O)O1)OC(=O)C(=O)O2.O.O.O.Nc1[nH+]c(N)ccc1.Nc1[nH+]c(N)ccc1.Nc1[nH+]c(N)ccc1 |
| Title of publication | Synthesis and structural study of tris(2,6-diaminopyridinium) bis(oxalato)dioxidovanadate(V) 2.5-hydrate |
| Authors of publication | Sehimi, Hiba; Akitsu, Takashiro; Zid, Mohamed Faouzi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 680 - 684 |
| a | 38.972 ± 0.002 Å |
| b | 7.5746 ± 0.0004 Å |
| c | 20.8208 ± 0.0012 Å |
| α | 90° |
| β | 116.551 ± 0.002° |
| γ | 90° |
| Cell volume | 5498 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242918.cif 2242918.hkl |
| 218928 | 2019-09-30 | cif/2 Fixing Z values and formulae |
2242918.cif 2242918.hkl |
| 214793 | 2019-04-26 | cif/ hkl/ Adding structures of 2242918 via cif-deposit CGI script. |
2242918.cif 2242918.hkl |
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Users of the data should acknowledge the original authors of the
structural data.