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Information card for entry 4345776
Preview
| Coordinates | 4345776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H45 Eu N6 O13 |
|---|---|
| Calculated formula | C28 H45 Eu N6 O13 |
| SMILES | C1C[N]23[Eu]456789([N](CC2)(CC[N]4(CC(=O)O7)CC[N]16CC(=O)O8)CC(=O)O5)[n]1c(C3)cccc1NC(=[O]9)OCc1ccccc1.O.O.O.O.O |
| Title of publication | Proton Exchange in a Paramagnetic Chemical Exchange Saturation Transfer Agent from Experimental Studies and ab Initio Metadynamics Simulation. |
| Authors of publication | Pollet, Rodolphe; Bonnet, Célia S; Retailleau, Pascal; Durand, Philippe; Tóth, Éva |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 8 |
| Pages of publication | 4317 - 4323 |
| a | 12.517 ± 0.003 Å |
| b | 9.635 ± 0.003 Å |
| c | 15.316 ± 0.004 Å |
| α | 90° |
| β | 111.68 ± 0.005° |
| γ | 90° |
| Cell volume | 1716.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0638 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4345776.cif |
| 195959 | 2017-05-04 | cif/ Adding structures of 4345776 via cif-deposit CGI script. |
4345776.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.