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Information card for entry 7036955
Preview
| Coordinates | 7036955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H21 Cl N O5 P S2 |
|---|---|
| Calculated formula | C22 H21 Cl N O5 P S2 |
| SMILES | Cl(=O)(=O)(=O)[O-].Sc1c([P@+]2(c3ccccc3)c3ccccc3S[C@@]2(NC(=O)C)C)cccc1.Cl(=O)(=O)(=O)[O-].Sc1c([P@@+]2(c3ccccc3)c3ccccc3S[C@]2(NC(=O)C)C)cccc1 |
| Title of publication | Thioiminium and thiaphospholanium derived from acetonitrile via nickel(ii)-(2-mercaptophenyl)phosphine complexation. |
| Authors of publication | Chang, Hao-Ching; Hsu, Yu-Chen; Chen, Chia-Hui; Kuo, Ting-Shen; Lee, Way-Zen |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 48 |
| Pages of publication | 20808 - 20811 |
| a | 8.6493 ± 0.0003 Å |
| b | 10.7076 ± 0.0004 Å |
| c | 13.9856 ± 0.0006 Å |
| α | 109.381 ± 0.002° |
| β | 90.385 ± 0.002° |
| γ | 105.756 ± 0.002° |
| Cell volume | 1169.24 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0998 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.16 |
| Weighted residual factors for all reflections included in the refinement | 0.1981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7036955.cif |
| 171142 | 2015-12-09 | cif/ Updating files of 7036952, 7036953, 7036954, 7036955, 7036956 Original log message: Adding full bibliography for 7036952--7036956.cif. |
7036955.cif |
| 169853 | 2015-10-29 | cif/ Adding structures of 7036952, 7036953, 7036954, 7036955, 7036956 via cif-deposit CGI script. |
7036955.cif |
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