Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4115227
Preview
| Coordinates | 4115227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H80 Eu N7 O21 |
|---|---|
| Calculated formula | C44 H80 Eu N7 O21 |
| SMILES | [Eu]1234567([O]=C(N[C@@H](C)c8ccccc8)C[N]84CC[N]5(CC[N]6(CC[NH]7CC8)CC(=[O]2)N[C@@H](C)c2ccccc2)CC(=[O]1)N[C@@H](C)c1ccccc1)[OH]C(C(=O)O3)(CC(=O)[O-])CC(=O)[O-].O.O.O.O.O.O.O.O.O.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 | 11.4255 ± 0.0017 Å |
| b | 19.727 ± 0.003 Å |
| c | 11.9028 ± 0.0018 Å |
| α | 90° |
| β | 93.776 ± 0.004° |
| γ | 90° |
| Cell volume | 2677 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115227.cif |
| 178923 | 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. |
4115227.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115227.cif |
| 68680 | 2012-11-20 | cif/ Adding structures of 4115227 via cif-deposit CGI script. |
4115227.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.