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Information card for entry 4115230
Preview
| Coordinates | 4115230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H66 F6 N8 O15 S2 Yb |
|---|---|
| Calculated formula | C44 H66 F6 N8 O15 S2 Yb |
| SMILES | [Yb]1234567([O]=C(N[C@H](C)c8ccccc8)C[N]83CC[N]4(CC[N]5(CC[NH]6CC8)CC(=[O]2)N[C@H](C)c2ccccc2)CC(=[O]1)N[C@H](C)c1ccccc1)OC(=O)[C@@H]([NH2]7)CO.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.OC.O.O |
| Title of publication | Structural, Luminescence, and NMR Studies of the Reversible Binding of Acetate, Lactate, Citrate, and Selected Amino Acids to Chiral Diaqua Ytterbium, Gadolinium, and Europium Complexes |
| Authors of publication | Rachel S. Dickins; Silvio Aime; Andrei S. Batsanov; Andrew Beeby; Mauro Botta; James I. Bruce; Judith A. K. Howard; Christine S. Love; David Parker; Robert D. Peacock; Horst Puschmann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 12697 - 12705 |
| a | 11.288 ± 0.002 Å |
| b | 11.981 ± 0.002 Å |
| c | 12.454 ± 0.002 Å |
| α | 64.7 ± 0.01° |
| β | 76.53 ± 0.01° |
| γ | 62.42 ± 0.01° |
| Cell volume | 1348.4 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178923 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52. |
4115230.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115230.cif |
| 68683 | 2012-11-20 | cif/ Adding structures of 4115230 via cif-deposit CGI script. |
4115230.cif |
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Users of the data should acknowledge the original authors of the
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