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Information card for entry 2108622
Preview
| Coordinates | 2108622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H18 F9 Gd O18 S3 |
|---|---|
| Calculated formula | C3 H18 F9 Gd O18 S3 |
| SMILES | C(S(=O)(=O)[O-])(F)(F)F.[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F |
| Title of publication | Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate ‒ insight into Gd^III^—OH~2~ bonding |
| Authors of publication | Janicki, Rafał; Starynowicz, Przemysław |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| a | 13.7828 ± 0.0009 Å |
| b | 13.7828 ± 0.0009 Å |
| c | 7.3148 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1203.39 ± 0.14 Å3 |
| Cell temperature | 80 ± 1 K |
| Ambient diffraction temperature | 80 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 176 |
| Hermann-Mauguin space group symbol | P 63/m |
| Hall space group symbol | -P 6c |
| Residual factor for all reflections | 0.012 |
| Residual factor for significantly intense reflections | 0.009 |
| Weighted residual factors for all reflections included in the refinement | 0.023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.837 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254172 (current) | 2020-07-10 | cif/ hkl/ Adding structures of 2108622 via cif-deposit CGI script. |
2108622.cif |
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Users of the data should acknowledge the original authors of the
structural data.