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Information card for entry 7218952
Preview
| Coordinates | 7218952.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H88 Cl4 Gd8 N12 O64 |
|---|---|
| Calculated formula | C72 H56 Cl4 Gd8 N12 O64 |
| SMILES | c1c(C2=[O][Gd]3456([OH]7[Gd]89%10([O]3[Gd]3%11%12([OH]4[Gd]7([O]83)([O]=C(c3cccnc3)O9)(OC(=[O]%11)c3cnccc3)(O2)([OH2])[OH2])([O]=C(c2cnccc2)O6)[n]2cc(ccc2)C2=[O][Gd]3467([OH]8[Gd]9%11%13([O]3[Gd]3%14([n]%15cc(ccc%15)C(O%10)=[O]%12)([OH]9[Gd]8([O]43)([O]=C(c3cccnc3)O6)(OC(=[O]%14)c3cccnc3)([O]=C(O%11)c3cccnc3)([OH2])[OH2])(O2)[O]=C(c2cccnc2)O%13)([O]=C(c2cccnc2)O7)([OH2])[OH2])([OH2])[OH2])([O]=C(O5)c2cccnc2)([OH2])[OH2])([OH2])[OH2])cncc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O |
| Title of publication | Gadolinium Nicotinate Clusters as Potential MRI Contrast Agents |
| Authors of publication | Lin, Wenbin; Lin, Xinping; Zhang, Qiongqiong; Chen, Jiahe; Kong, Xiang-Jian; Long, La-Sheng; Wang, Cheng |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 15.9574 ± 0.0008 Å |
| b | 19.0647 ± 0.0011 Å |
| c | 18.6238 ± 0.0008 Å |
| α | 90° |
| β | 103.514 ± 0.004° |
| γ | 90° |
| Cell volume | 5508.9 ± 0.5 Å3 |
| Cell temperature | 100.01 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0774 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180520 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89. |
7218952.cif |
| 128000 | 2014-11-29 | cif/ Adding structures of 7218951, 7218952 via cif-deposit CGI script. |
7218952.cif |
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Users of the data should acknowledge the original authors of the
structural data.