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Information card for entry 4080687
Preview
| Coordinates | 4080687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H62 Li2 N2 O2 P2 S2 |
|---|---|
| Calculated formula | C40 H62 Li2 N2 O2 P2 S2 |
| SMILES | [Li]12([O](CC)CC)[S](P(=Cc3[n]1c1ccccc1cc3)(C(C)C)C(C)C)[Li]1([O](CC)CC)[S]2P(=Cc2[n]1c1ccccc1cc2)(C(C)C)C(C)C |
| Title of publication | Synthesis and Structural Characterization of Lithium, Potassium, Magnesium, and Heavier Group 14 Metal Complexes Derived from 2-Quinolyl-Linked (Thiophosphorano)methane |
| Authors of publication | Leung, Wing-Por; Chan, Yuk-Chi; Mak, Thomas C. W. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 9 |
| Pages of publication | 2584 |
| a | 8.1729 ± 0.0008 Å |
| b | 11.8714 ± 0.0014 Å |
| c | 11.8887 ± 0.0014 Å |
| α | 101.902 ± 0.002° |
| β | 98.882 ± 0.002° |
| γ | 100.067 ± 0.002° |
| Cell volume | 1089.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
4080687.cif |
| 178695 | 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 4/08/06. |
4080687.cif |
| 87263 | 2013-07-14 | cif/ Adding structures of 4080685, 4080686, 4080687, 4080688, 4080689, 4080690, 4080691, 4080692 via cif-deposit CGI script. |
4080687.cif |
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Users of the data should acknowledge the original authors of the
structural data.