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Information card for entry 4070563
Preview
| Coordinates | 4070563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H75 K N3 Nd O11 S6 |
|---|---|
| Calculated formula | C55 H75 K N3 Nd O11 S6 |
| SMILES | [Nd]1234567(Sc8sc9c([n]18)cccc9)(Sc1sc8c([n]21)cccc8)(Sc1sc2c([n]31)cccc2)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1.O1CCCC1 |
| Title of publication | Uranium and Lanthanide Complexes with the 2-Mercapto Benzothiazolate Ligand: Evidence for a Specific Covalent Binding Site in the Differentiation of Isostructural Lanthanide(III) and Actinide(III) Compounds |
| Authors of publication | Roger, Mathieu; Belkhiri, Lotfi; Arliguie, Thérèse; Thuéry, Pierre; Boucekkine, Abdou; Ephritikhine, Michel |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 1 |
| Pages of publication | 33 |
| a | 25.0619 ± 0.0013 Å |
| b | 23.1566 ± 0.0007 Å |
| c | 21.2957 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12358.9 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1516 |
| Residual factor for significantly intense reflections | 0.0964 |
| Weighted residual factors for significantly intense reflections | 0.2784 |
| Weighted residual factors for all reflections included in the refinement | 0.3071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178594 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/05. |
4070563.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070563.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070563.cif |
| 42559 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070558, 4070559, 4070560, 4070561, 4070562, 4070563 via cif-deposit CGI script. |
4070563.cif |
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Users of the data should acknowledge the original authors of the
structural data.