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Information card for entry 4349529
Preview
| Coordinates | 4349529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 N2 O2 P S2 |
|---|---|
| Calculated formula | C23 H25 N2 O2 P S2 |
| SMILES | P(=S)(NC(=S)Nc1c2ccc3cccc4ccc(cc1)c2c34)(OC(C)C)OC(C)C |
| Title of publication | An intermolecular pyrene excimer in the pyrene-labeled N-thiophosphorylated thiourea and its nickel(ii) complex |
| Authors of publication | Safin, Damir A.; Babashkina, Maria G.; Mitoraj, Mariusz P.; Kubisiak, Piotr; Robeyns, Koen; Bolte, Michael; Garcia, Yann |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | 1419 |
| a | 10.244 ± 0.002 Å |
| b | 10.4376 ± 0.0019 Å |
| c | 11.148 ± 0.002 Å |
| α | 104.961 ± 0.015° |
| β | 90.25 ± 0.016° |
| γ | 103.255 ± 0.015° |
| Cell volume | 1118.3 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1057 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4349529.cif |
| 265221 | 2021-05-14 | cif/ Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entries 1552230, 1562082, 4349529, 7059902. |
4349529.cif |
| 234858 | 2019-11-23 | cif/ Adding structures of 4349529, 4349530 via cif-deposit CGI script. |
4349529.cif |
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Users of the data should acknowledge the original authors of the
structural data.