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Information card for entry 4333560
Preview
| Coordinates | 4333560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 Eu N11 O10 |
|---|---|
| Calculated formula | C17 H20 Eu N11 O10 |
| SMILES | [Eu]12345([O]=N(=O)O1)([OH2])(ON(=[O]3)=O)(ON(=[O]2)=O)[n]1nc(C)c(nc1c1[n]4c(c2[n]5nc(c(n2)C)C)ccc1)C.N#CC |
| Title of publication | Trivalent Actinide and Lanthanide Complexation of 5,6-Dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine (RBTP; R = H, Me, Et) Derivatives: A Combined Experimental and First-Principles Study |
| Authors of publication | Arunasis Bhattacharyya; Eunja Kim; Philippe F. Weck; Paul M. Forster; Kenneth R. Czerwinski |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 761 - 776 |
| a | 8.4739 ± 0.0004 Å |
| b | 12.6134 ± 0.0007 Å |
| c | 12.7731 ± 0.0007 Å |
| α | 92.781 ± 0.001° |
| β | 102.882 ± 0.001° |
| γ | 106.561 ± 0.001° |
| Cell volume | 1266.47 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0207 |
| Residual factor for significantly intense reflections | 0.0192 |
| Weighted residual factors for significantly intense reflections | 0.0475 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4333560.cif |
| 179438 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/35. |
4333560.cif |
| 99355 | 2014-01-31 | cif/ Adding structures of 4333560 via cif-deposit CGI script. |
4333560.cif |
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Users of the data should acknowledge the original authors of the
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