Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7037983
Preview
Coordinates | 7037983.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | GdDTPA |
---|---|
Chemical name | Potassium gadolinium diethylenetriaminepentaacetate |
Formula | C14 H30 Gd K2 N3 O16 |
Calculated formula | C14 H30 Gd K2 N3 O16 |
SMILES | [Gd]1234567(OC(=O)C[N]3(CC[N]7(CC(=O)O5)CC(=O)O2)CC[N]6(CC(=O)O1)CC(=O)O4)[OH2].[K+].[K+].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 | 9.0341 ± 0.0005 Å |
b | 12.1215 ± 0.0005 Å |
c | 12.1471 ± 0.0007 Å |
α | 98.211 ± 0.004° |
β | 109.214 ± 0.005° |
γ | 92.023 ± 0.004° |
Cell volume | 1238.39 ± 0.12 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0236 |
Residual factor for significantly intense reflections | 0.0221 |
Weighted residual factors for significantly intense reflections | 0.0512 |
Weighted residual factors for all reflections included in the refinement | 0.052 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
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/7037983.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.