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Information card for entry 7037947
Preview
| Coordinates | 7037947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H38 N6 O9 |
|---|---|
| Calculated formula | C19 H38 N6 O9 |
| Title of publication | Ln(iii)-complexes of a DOTA analogue with an ethylenediamine pendant arm as pH-responsive PARACEST contrast agents. |
| Authors of publication | Krchová, T; Gálisová, A; Jirák, D; Hermann, P.; Kotek, J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 8 |
| Pages of publication | 3486 - 3496 |
| a | 7.7686 ± 0.0003 Å |
| b | 15.4411 ± 0.0005 Å |
| c | 19.4703 ± 0.0007 Å |
| α | 90° |
| β | 93.165 ± 0.002° |
| γ | 90° |
| Cell volume | 2332.01 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.1757 |
| 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 | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177849 (current) | 2016-03-05 | cif/ Updating files of 7037947 Original log message: Adding full bibliography for 7037947.cif. |
7037947.cif |
| 174371 | 2016-01-12 | cif/ Adding structures of 7037947 via cif-deposit CGI script. |
7037947.cif |
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Users of the data should acknowledge the original authors of the
structural data.