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Information card for entry 7110273
Preview
| Coordinates | 7110273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 Gd N15 O10 |
|---|---|
| Calculated formula | C18 H12 Gd N15 O10 |
| SMILES | [Gd]123([O]=n4ccccc4c4nnnn14)([O]=n1ccccc1c1nnnn21)([O]=n1c(cccc1)c1n3nnn1)([OH2])[OH2].O.O.O.O.O |
| Title of publication | Novel coordinating motifs for lanthanide(iii) ions based on 5-(2-pyridyl)tetrazole and 5-(2-pyridyl-1-oxide)tetrazole. Potential new contrast agentsElectronic supplementary information (ESI) available: chelate analytical data, crystal structure of Zn(2?)2, potentiometric titrations, and relaxivity plots. See http://www.rsc.org/suppdata/cc/b4/b401919a/ |
| Authors of publication | Facchetti, Antonio; Abbotto, Alessandro; Beverina, Luca; Bradamante, Silvia; Mariani, Palma; Stern, Charlotte L.; Marks, Tobin J.; Vacca, Alberto; Pagani, Giorgio A. |
| Journal of publication | Chemical Communications |
| Year of publication | 2004 |
| Journal issue | 15 |
| Pages of publication | 1770 - 1771 |
| a | 7.847 ± 0.003 Å |
| b | 39.783 ± 0.007 Å |
| c | 9.092 ± 0.003 Å |
| α | 90° |
| β | 96.5 ± 0.03° |
| γ | 90° |
| Cell volume | 2820.1 ± 1.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0762 |
| Weighted residual factors for significantly intense reflections | 0.1683 |
| Weighted residual factors for all reflections included in the refinement | 0.1702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.337 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180216 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02. |
7110273.cif |
| 94336 | 2014-01-23 | cif/ Adding structures of 7110272, 7110273, 7110274 via cif-deposit CGI script. |
7110273.cif |
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Users of the data should acknowledge the original authors of the
structural data.