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Information card for entry 7037984
Preview
Coordinates | 7037984.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | LaDTPAHPO4 |
---|---|
Formula | C28 H57 K6 La2 N6 O34 P |
Calculated formula | C28 H57 K6 La2 N6 O34 P |
SMILES | [La]1234567(OC(=O)C[N]7(CC(=O)O1)CC[N]6(CC[N]5(CC(=O)O4)CC(=O)O3)CC(=O)O2)OP(=O)(O[La]1234567(OC(=O)C[N]5(CC[N]6(CC[N]7(CC(=O)O3)CC(=O)O1)CC(=O)O2)CC(=O)O4)[OH2])O.[K+].[K+].[K+].[K+].[K+].[K+].O.O.O.O.O.O.O.O.O |
Title of publication | Interaction of Gd-DTPA with phosphate and phosphite: toward the reaction intermediate in nephrogenic systemic fibrosis. |
Authors of publication | Gao, Song; George, Simon J.; Zhou, Zhao-Hui |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 12 |
Pages of publication | 5388 - 5394 |
a | 9.8178 ± 0.0005 Å |
b | 9.8286 ± 0.0006 Å |
c | 30.4662 ± 0.001 Å |
α | 80.858 ± 0.004° |
β | 82.993 ± 0.004° |
γ | 64.922 ± 0.005° |
Cell volume | 2624 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0535 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.069 |
Weighted residual factors for all reflections included in the refinement | 0.0737 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7037984.html
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Users of the data should acknowledge the original authors of the
structural data.