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Information card for entry 4516364
Preview
| Coordinates | 4516364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 N2 O S2 |
|---|---|
| Calculated formula | C20 H16 N2 O S2 |
| SMILES | S(c1c(OC)c2c(nc1)cccc2)c1c2c(ncc1SC)cccc2 |
| Title of publication | Experimental and Theoretical Charge Density Studies of Chalcogen Bonding and Other Intermolecular Contacts in 4-[[4-(Methoxy)-3-quinolinyl]thio]-3-thiomethylquinoline |
| Authors of publication | Pyziak, Mikołaj; Pyziak, Jadwiga; Hoffmann, Marcin; Kubicki, Maciej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 5223 |
| a | 9.2605 ± 0.0008 Å |
| b | 10.5797 ± 0.0012 Å |
| c | 10.7704 ± 0.0015 Å |
| α | 60.921 ± 0.01° |
| β | 85.569 ± 0.012° |
| γ | 65.892 ± 0.009° |
| Cell volume | 832 ± 0.2 Å3 |
| Cell temperature | 110 ± 1 K |
| Ambient diffraction temperature | 110 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0269 |
| Weighted residual factors for all reflections included in the refinement | 0.069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.605 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516364.cif |
| 231269 | 2019-11-22 | cif/ Adding structures of 4516364 via cif-deposit CGI script. |
4516364.cif |
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Users of the data should acknowledge the original authors of the
structural data.