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Information card for entry 7017055
Preview
| Coordinates | 7017055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H50 N5 O18 Tb |
|---|---|
| Calculated formula | C26 H33 N5 O18 Tb |
| SMILES | [Tb]1234567([OH2])OC(=O)C[N]84CC[N]5(CC(=O)O1)CC[N]6(CC(=O)O2)CC[N]7(CC8)C/C(=N/c1cc(cc(c1)C(=O)OC)C(=O)OC)O3.O.O.O.O.O.O |
| Title of publication | Lanthanide complexes of DOTA monoamide derivatives bearing an isophthalate pendent arm. |
| Authors of publication | Shiells, Emma J.; Natrajan, Louise S.; Sykes, Daniel; Tropiano, Manuel; Cooper, Paul; Kenwright, Alan M.; Faulkner, Stephen |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 43 |
| Pages of publication | 11451 - 11457 |
| a | 9.9372 ± 0.0004 Å |
| b | 17.2053 ± 0.0006 Å |
| c | 20.881 ± 0.0008 Å |
| α | 102.23 ± 0.001° |
| β | 92.133 ± 0.001° |
| γ | 102.137 ± 0.001° |
| Cell volume | 3398.6 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.6813 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179874 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/70. |
7017055.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017055.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017055.cif |
| 30026 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7017055 via cif-deposit CGI script. |
7017055.cif |
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Users of the data should acknowledge the original authors of the
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