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Information card for entry 7112894
Preview
| Coordinates | 7112894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H48 Mo12 N6 Na O65 P8 |
|---|---|
| Calculated formula | C24 H48 Mo12 N6 Na O65 P8 |
| SMILES | [Mo]1234(=[O][Na]56789%10[O]1P1(=[O][Mo]%11%12(=[O]7)(=O)[O]8P7(=[O][Mo]8%13(=[O]5)(=O)[O]6P5(=[O][Mo]6%14(=[O]9)(=O)[O]%10P9(=[O]4)[O]4[Mo]%10([O]%15[Mo]4(=O)(OC9(P%15(O6)=O)CCC[NH3+])(O%10)=O)(O%14)(=O)=O)[O]4[Mo]6([O]9[Mo]4(=O)(OC5(P9(O8)=O)CCC[NH3+])(O6)=O)(O%13)(=O)=O)[O]4[Mo]5([O]6[Mo]4(=O)(OC7(P6(O%11)=O)CCC[NH3+])(O5)=O)(O%12)(=O)=O)[O]4[Mo]5([O]6[Mo]4(=O)(OC1(P6(O2)=O)CCC[NH3+])(O5)=O)(O3)(=O)=O)=O.O.O.O.O.O.[NH2+](CC)CC.[NH2+](CC)CC |
| Title of publication | Functionalized polyoxometalates with intrinsic photochromic properties and their association with spiropyran cations. |
| Authors of publication | Compain, Jean-Daniel; Deniard, Philippe; Dessapt, Rémi; Dolbecq, Anne; Oms, Olivier; Sécheresse, Francis; Marrot, Jérôme; Mialane, Pierre |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 41 |
| Pages of publication | 7733 - 7735 |
| a | 19.7317 ± 0.0012 Å |
| b | 19.7317 ± 0.0012 Å |
| c | 29.047 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11309.2 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.1418 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1866 |
| Weighted residual factors for all reflections included in the refinement | 0.258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180242 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28. |
7112894.cif |
| 112145 | 2014-04-30 | cif/ Adding structures of 7112894, 7112895 via cif-deposit CGI script. |
7112894.cif |
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Users of the data should acknowledge the original authors of the
structural data.