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Information card for entry 7054617
Preview
| Coordinates | 7054617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H42 Eu2 I6 N2 O16 |
|---|---|
| Calculated formula | C48 H42 Eu2 I6 N2 O16 |
| SMILES | C1(=[O][Eu]234(O1)([O]=C([O]4[Eu]145([O]=C(c6ccc(cc6)I)O1)(OC(=[O]4)c1ccc(I)cc1)([O]2C(=[O]5)c1ccc(I)cc1)([O]=CN(C)C)[OH2])c1ccc(I)cc1)([O]=CN(C)C)([OH2])[O]=C(c1ccc(cc1)I)O3)c1ccc(I)cc1 |
| Title of publication | The effect of 4-halogenobenzoate ligands on luminescent and structural properties of lanthanide complexes: experimental and theoretical approaches |
| Authors of publication | Monteiro, Jorge H. S. K.; de Bettencourt-Dias, Ana; Mazali, Italo O.; Sigoli, Fernando A. |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 3 |
| Pages of publication | 1883 |
| a | 8.3983 ± 0.0008 Å |
| b | 25.31 ± 0.003 Å |
| c | 14.1228 ± 0.0016 Å |
| α | 90° |
| β | 105.357 ± 0.002° |
| γ | 90° |
| Cell volume | 2894.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0492 |
| Weighted residual factors for all reflections included in the refinement | 0.0539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180100 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46. |
7054617.cif |
| 133461 | 2015-03-06 | cif/ Updating files of 7054617 Original log message: Adding full bibliography for 7054617.cif. |
7054617.cif |
| 129416 | 2015-01-07 | cif/ Adding structures of 7054617 via cif-deposit CGI script. |
7054617.cif |
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Users of the data should acknowledge the original authors of the
structural data.