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Information card for entry 4312877
Preview
Coordinates | 4312877.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H41 Dy N4 Na2 O17 |
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Calculated formula | C16 Dy N4 Na2 O18 |
SMILES | [Dy]1234567([OH2])OC(=O)C[N]84CC[N]5(CC(=O)O1)CC[N]6(CC(=O)O2)CC[N]7(CC(=O)O3)CC8.[Na+].[Na+].O.O.O.O.O.O.O.O.O |
Title of publication | Structural Variations Across the Lanthanide Series of Macrocyclic DOTA Complexes: Insights into the Design of Contrast Agents for Magnetic Resonance Imaging |
Authors of publication | F. Benetollo; Gabriella Bombieri; L. Calabi; S. Aime; M. Botta |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 148 - 157 |
a | 12.17 ± 0.004 Å |
b | 8.977 ± 0.003 Å |
c | 27.891 ± 0.005 Å |
α | 90° |
β | 99.88 ± 0.03° |
γ | 90° |
Cell volume | 3001.9 ± 1.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/c 1 |
Hall space group symbol | -P 2yc |
Residual factor for all reflections | 0.066 |
Residual factor for significantly intense reflections | 0.0642 |
Weighted residual factors for significantly intense reflections | 0.1647 |
Weighted residual factors for all reflections included in the refinement | 0.1676 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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