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Information card for entry 4085177
Preview
| Coordinates | 4085177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C87 H117 N4 O4 P Sc2 |
|---|---|
| Calculated formula | C87 H117 N4 O4 P Sc2 |
| SMILES | [Sc]123(P([Sc]45(N(C(=CC(=[N]4c4c(cccc4C(C)C)C(C)C)C)C)c4c(cccc4C(C)C)C(C)C)[O]3C(=[O]5)CC(=O)O2)c2c(cccc2C(C)C)C(C)C)N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1 |
| Title of publication | A Scandium Complex Bearing Both Methylidene and Phosphinidene Ligands: Synthesis, Structure, and Reactivity |
| Authors of publication | Zhou, Jiliang; Li, Tengfei; Maron, Laurent; Leng, Xuebing; Chen, Yaofeng |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 2 |
| Pages of publication | 470 |
| a | 14.822 ± 0.003 Å |
| b | 15.645 ± 0.004 Å |
| c | 18.949 ± 0.004 Å |
| α | 113.854 ± 0.004° |
| β | 92.66 ± 0.004° |
| γ | 99.346 ± 0.004° |
| Cell volume | 3934.7 ± 1.5 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1744 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1847 |
| Weighted residual factors for all reflections included in the refinement | 0.2389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4085177.cif |
| 178740 | 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. |
4085177.cif |
| 130774 | 2015-02-04 | cif/ Updating files of 4085175, 4085176, 4085177, 4085178, 4085179, 4085180 Original log message: Adding full bibliography for 4085175--4085180.cif. |
4085177.cif |
| 129927 | 2015-01-17 | cif/ Adding structures of 4085175, 4085176, 4085177, 4085178, 4085179, 4085180 via cif-deposit CGI script. |
4085177.cif |
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Users of the data should acknowledge the original authors of the
structural data.