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Information card for entry 4345187
Preview
| Coordinates | 4345187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H43.5 N5 O13.75 P |
|---|---|
| Calculated formula | C17 H43.5 N5 O13.75 P |
| Title of publication | Eu(III) Complex with DO3A-amino-phosphonate Ligand as a Concentration-Independent pH-Responsive Contrast Agent for Magnetic Resonance Spectroscopy (MRS). |
| Authors of publication | Krchová, Tereza; Herynek, Vít; Gálisová, Andrea; Blahut, Jan; Hermann, Petr; Kotek, Jan |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 4 |
| Pages of publication | 2078 - 2091 |
| a | 11.0215 ± 0.0003 Å |
| b | 12.3502 ± 0.0003 Å |
| c | 19.0688 ± 0.0006 Å |
| α | 84.311 ± 0.001° |
| β | 80.106 ± 0.001° |
| γ | 81.467 ± 0.001° |
| Cell volume | 2521.46 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1397 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4345187.cif |
| 193419 | 2017-03-04 | cif/ Updating files of 4345187 Original log message: Adding full bibliography for 4345187.cif. |
4345187.cif |
| 191914 | 2017-02-09 | cif/ Adding structures of 4345187 via cif-deposit CGI script. |
4345187.cif |
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Users of the data should acknowledge the original authors of the
structural data.