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Information card for entry 7039937
Preview
| Coordinates | 7039937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H42 Li2 P4 S6 |
|---|---|
| Calculated formula | C50 H42 Li2 P4 S6 |
| SMILES | [Li]123[S]=P(c4ccccc4)(C4P(=[S][Li]5([S]14)[S]=P(c1ccccc1)(C(P(=[S]2)(c1ccccc1)c1ccccc1)[S]35)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of a labile sulfur-centred ligand, [S(H)C(PPh2S)2](-): structural diversity in lithium(i), zinc(ii) and nickel(ii) complexes. |
| Authors of publication | Thirumoorthi, Ramalingam; Chivers, Tristram; Häggman, Susanna; Mansikkamäki, Akseli; Morgan, Ian S.; Tuononen, Heikki M.; Lahtinen, Manu; Konu, Jari |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 32 |
| Pages of publication | 12691 - 12701 |
| a | 10.69567 ± 0.00012 Å |
| b | 18.1994 ± 0.00019 Å |
| c | 11.90927 ± 0.00011 Å |
| α | 90° |
| β | 94.0727 ± 0.0009° |
| γ | 90° |
| Cell volume | 2312.34 ± 0.04 Å3 |
| Cell temperature | 123.01 ± 0.1 K |
| Ambient diffraction temperature | 123.01 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039937.cif |
| 186433 | 2016-09-10 | cif/ Updating files of 7039937, 7039938, 7039939, 7039940 Original log message: Adding full bibliography for 7039937--7039940.cif. |
7039937.cif |
| 184543 | 2016-07-20 | cif/ Adding structures of 7039937, 7039938, 7039939, 7039940 via cif-deposit CGI script. |
7039937.cif |
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