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Information card for entry 1544441
Preview
| Coordinates | 1544441.cif |
|---|---|
| Structure factors | 1544441.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium tetrakis[(<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III) |
|---|---|
| Formula | C48 H35 F12 Gd N2 O8 S4 |
| Calculated formula | C48 H35 F12 Gd N2 O8 S4 |
| SMILES | [Gd]1234(OC(=CC(=[O]1)c1sccc1)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)c1sccc1)(OC(=CC(=[O]3)C(F)(F)F)c1sccc1)[O]=C(C=C(O4)c1sccc1)C(F)(F)F.N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)C |
| Title of publication | (<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium tetrakis[(<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III) with an unknown amount of water as solvate |
| Authors of publication | Wu, Da-Jun; Fang, Bin |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161727 |
| a | 10.5 ± 0.005 Å |
| b | 21.888 ± 0.005 Å |
| c | 23.348 ± 0.005 Å |
| α | 90° |
| β | 101.145 ± 0.005° |
| γ | 90° |
| Cell volume | 5265 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0826 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1348 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188960 (current) | 2016-12-06 | cif/ Updating files of 1544441 Original log message: Adding full bibliography for 1544441.cif. |
1544441.cif 1544441.hkl |
| 187752 | 2016-11-02 | cif/ hkl/ Adding structures of 1544441 via cif-deposit CGI script. |
1544441.cif 1544441.hkl |
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