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Information card for entry 2311582
Preview
| Coordinates | 2311582.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaquatrinitratoneodymium(III)–3-amino-1,2,4-triazine (1:3) |
|---|---|
| Formula | C9 H20 N15 Nd O13 |
| Calculated formula | C9 H20 N15 Nd O13 |
| SMILES | [Nd]123([O]=N(=O)O1)([OH2])([OH2])([OH2])([O]=N(=O)O2)([OH2])ON(=[O]3)=O.n1nc(N)ncc1.n1nc(N)ncc1.n1nc(N)ncc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetra-aqua-trinitrato-neodymium(III) with 3-amino-1,2,4-triazine. |
| Authors of publication | Sangeetha, Ramalingam; Balasubramani, Kasthuri; Jose Kavitha, Savaridasson; Hemamalini, Madhukumar |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 9 |
| Pages of publication | 1309 - 1313 |
| a | 8.0279 ± 0.0005 Å |
| b | 10.8496 ± 0.0005 Å |
| c | 15.1239 ± 0.0008 Å |
| α | 102.228 ± 0.002° |
| β | 96.148 ± 0.002° |
| γ | 102.764 ± 0.002° |
| Cell volume | 1239.11 ± 0.12 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0213 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for significantly intense reflections | 0.0461 |
| Weighted residual factors for all reflections included in the refinement | 0.047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311582.cif |
| 246001 | 2019-12-25 | cif/ Adding structures of 2311582 via cif-deposit CGI script. |
2311582.cif |
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Users of the data should acknowledge the original authors of the
structural data.