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Information card for entry 7216246
Preview
| Coordinates | 7216246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H21 N4 O2 P S2 |
|---|---|
| Calculated formula | C12 H21 N4 O2 P S2 |
| SMILES | P(=S)(NC(=S)Nc1cccc(N)n1)(OC(C)C)OC(C)C |
| Title of publication | N-Salicylidene aniline derivatives based on the N′-thiophosphorylated thiourea scaffold |
| Authors of publication | Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Bolte, Michael; Garcia, Yann |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 30 |
| Pages of publication | 7053 |
| a | 17.125 ± 0.003 Å |
| b | 14.6887 ± 0.0018 Å |
| c | 7.0147 ± 0.0011 Å |
| α | 90° |
| β | 93.338 ± 0.016° |
| γ | 90° |
| Cell volume | 1761.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1248 |
| Residual factor for significantly intense reflections | 0.1007 |
| Weighted residual factors for significantly intense reflections | 0.2267 |
| Weighted residual factors for all reflections included in the refinement | 0.2412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216246.cif |
| 180493 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216246.cif |
| 121586 | 2014-08-08 | cif/ Updating files of 7216246, 7216247, 7216248, 7216249, 7216250, 7216251 Original log message: Adding full bibliography for 7216246--7216251.cif. |
7216246.cif |
| 115052 | 2014-06-02 | cif/ Adding structures of 7216246, 7216247, 7216248, 7216249, 7216250, 7216251 via cif-deposit CGI script. |
7216246.cif |
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Users of the data should acknowledge the original authors of the
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