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Information card for entry 4085110
Preview
| Coordinates | 4085110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H56 Li O2 P4 S4 Sc |
|---|---|
| Calculated formula | C58 H56 Li O2 P4 S4 Sc |
| SMILES | [Sc]12345[S]=P(C4=P([S]1[Li]([S]3P(=C5P(=[S]2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Scandium Carbene Complexes: Synthesis of Mixed Alkyl, Amido, and Phosphido Derivatives |
| Authors of publication | Fustier, Marie; Le Goff, Xavier-Frédéric; Lutz, Martin; Slootweg, J. Chris; Mézailles, Nicolas |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 63 |
| a | 20.396 ± 0.001 Å |
| b | 20.504 ± 0.001 Å |
| c | 28.858 ± 0.001 Å |
| α | 110.041 ± 0.001° |
| β | 103.856 ± 0.001° |
| γ | 90.028 ± 0.001° |
| Cell volume | 10962.5 ± 0.9 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1267 |
| Residual factor for significantly intense reflections | 0.0866 |
| Weighted residual factors for significantly intense reflections | 0.2526 |
| Weighted residual factors for all reflections included in the refinement | 0.2706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178740 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/51. |
4085110.cif |
| 130784 | 2015-02-04 | cif/ Updating files of 4085110, 4085111, 4085112, 4085113 Original log message: Adding full bibliography for 4085110--4085113.cif. |
4085110.cif |
| 129248 | 2014-12-30 | cif/ Adding structures of 4085110, 4085111, 4085112, 4085113 via cif-deposit CGI script. |
4085110.cif |
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Users of the data should acknowledge the original authors of the
structural data.