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Information card for entry 4333561
Preview
| Coordinates | 4333561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H30 Eu2 N20 O18 |
|---|---|
| Calculated formula | C30 H30 Eu2 N20 O18 |
| SMILES | c12cccc3[n]1[Eu]1456([n]7nc(c(nc37)C)C)(ON(=[O]1)=O)([O]1[N](=[O][Eu]37891([n]1c(c%10cccc([n]3%10)c3[n]7nc(c(n3)C)C)nc(c(C)n1)C)(ON(=[O]8)=O)([O]4N(=[O]6)=O)ON(=[O]9)=O)=O)(ON(=[O]5)=O)[n]1c2nc(c(C)n1)C |
| 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 | 13.1674 ± 0.0008 Å |
| b | 10.8952 ± 0.0006 Å |
| c | 15.3985 ± 0.0009 Å |
| α | 90° |
| β | 106.633 ± 0.001° |
| γ | 90° |
| Cell volume | 2116.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0223 |
| Weighted residual factors for significantly intense reflections | 0.0504 |
| Weighted residual factors for all reflections included in the refinement | 0.0519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
4333561.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. |
4333561.cif |
| 99356 | 2014-01-31 | cif/ Adding structures of 4333561 via cif-deposit CGI script. |
4333561.cif |
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