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Information card for entry 2242799
Preview
| Coordinates | 2242799.cif |
|---|---|
| Structure factors | 2242799.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Ethanol-κ<i>O</i>)bis(nitrato-κ^2^<i>O</i>,<i>O</i>'){μ-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato-κ^4^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>':κ^2^<i>O</i>,<i>O</i>'}{2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}discandium |
|---|---|
| Formula | C42 H34 N6 O11 Sc2 |
| Calculated formula | C42 H34 N6 O11 Sc2 |
| SMILES | c12c(cccc1)[N]1=Cc3c(cccc3)[O]3[Sc]4561([N]2=Cc1c(cccc1)[O]4[Sc]1243([N](c3c(cccc3)[N]1=Cc1c(cccc1)O4)=Cc1c(cccc1)O2)[OH]CC)(ON(=[O]5)=O)ON(=[O]6)=O |
| Title of publication | An unsymmetrical dinuclear scandium complex comprising salophen ligands [H~2~salophen = <i>N</i>,<i>N</i>'-bis(salicylidene)-1,2-phenylenediamine] |
| Authors of publication | Lorenz, Volker; Liebing, Phil; Hilfert, Liane; Busse, Sabine; Edelmann, Frank T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 175 - 178 |
| a | 13.6092 ± 0.0003 Å |
| b | 21.588 ± 0.0007 Å |
| c | 26.5297 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7794.3 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213098 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 2242799 via cif-deposit CGI script. |
2242799.cif 2242799.hkl |
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