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Information card for entry 7224629
Preview
| Coordinates | 7224629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H68 Gd2 Na2 O67.07 S8 |
|---|---|
| Calculated formula | C56 H68 Gd2 Na2 O67.072 S8 |
| SMILES | [Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1cc2c(O)c(c1)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)Cc1c(O)c(Cc3c(O)c(cc(S(=O)(=O)O4)c3)C2)cc(c1)S(=O)(=O)O[Na]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1cc2c(O)c(c1)Cc1c(O)c(cc(S(=O)(=O)O[Na]4([OH2])([OH2])([OH2])[OH2])c1)Cc1c(O)c(Cc3c(O)c(cc(S(=O)(=O)O[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])c3)C2)cc(c1)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Synthesis, structures and cytotoxicity studies of p-sulfonatocalix[4]arene lanthanide complexes |
| Authors of publication | Miller-Shakesby, David M.; Burke, Benjamin P.; Nigam, Shubhanchi; Stasiuk, Graeme J.; Prior, Timothy J.; Archibald, Stephen J.; Redshaw, Carl |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 26 |
| Pages of publication | 4977 |
| a | 12.224 ± 0.0003 Å |
| b | 13.6903 ± 0.0003 Å |
| c | 14.0756 ± 0.0009 Å |
| α | 90.71 ± 0.006° |
| β | 105.688 ± 0.007° |
| γ | 90.843 ± 0.006° |
| Cell volume | 2267.23 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185201 (current) | 2016-08-07 | cif/ Updating files of 7224629, 7224630, 7224631 Original log message: Adding full bibliography for 7224629--7224631.cif. |
7224629.cif |
| 178292 | 2016-03-18 | cif/ Adding structures of 7224629, 7224630, 7224631 via cif-deposit CGI script. |
7224629.cif |
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Users of the data should acknowledge the original authors of the
structural data.