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Information card for entry 7226882
Preview
| Coordinates | 7226882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H7 N3 O S |
|---|---|
| Calculated formula | C9 H7 N3 O S |
| SMILES | s1cccc1C(=O)Nc1nccnc1 |
| Title of publication | The supramolecular effect of aromaticity on the crystal packing of furan/thiophene carboxamide compounds |
| Authors of publication | Rahmani, M.; Salimi, A.; Mohammadzadeh, S.; Sparkes, H. A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 46 |
| Pages of publication | 8953 |
| a | 7.9507 ± 0.0004 Å |
| b | 11.7608 ± 0.0005 Å |
| c | 10.1981 ± 0.0004 Å |
| α | 90° |
| β | 110.216 ± 0.005° |
| γ | 90° |
| Cell volume | 894.85 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0339 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226882.cif |
| 190062 | 2017-01-09 | cif/ Updating files of 7226881, 7226882 Original log message: Adding full bibliography for 7226881--7226882.cif. |
7226882.cif |
| 187531 | 2016-10-25 | cif/ Adding structures of 7226881, 7226882 via cif-deposit CGI script. |
7226882.cif |
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Users of the data should acknowledge the original authors of the
structural data.