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Information card for entry 7044784
Preview
| Coordinates | 7044784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H23 Ga N3 O12 |
|---|---|
| Calculated formula | C19 H23 Ga N3 O12 |
| SMILES | C1(=O)c2cccc3CN4C(C(=O)O[Ga]5([n]23)([n]2c(C4)cccc2C(=O)[O]5)(O1)[OH2])CCC(=O)[O-].O.O.O |
| Title of publication | Amino Acid Based Gallium-68 Chelators Capable of Radiolabeling at Neutral pH |
| Authors of publication | Price, Thomas W.; Gallo, Juan; Kubicek, Vojtech; Bohmova, Zuzana; Prior, Timothy J.; Greenman, John; Hermann, Petr; Stasiuk, Graeme J. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2017 |
| a | 20.785 ± 0.0012 Å |
| b | 30.2224 ± 0.0018 Å |
| c | 7.2085 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4528.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1604 |
| Residual factor for significantly intense reflections | 0.0999 |
| Weighted residual factors for significantly intense reflections | 0.2359 |
| Weighted residual factors for all reflections included in the refinement | 0.2888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203245 (current) | 2017-11-17 | cif/ Adding structures of 7044784, 7044785, 7044786 via cif-deposit CGI script. |
7044784.cif |
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Users of the data should acknowledge the original authors of the
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